cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/najyrohleldyqg-vawyxsnfsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C15H14O3S/c16-19(17,12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/iwwpedcmkleiis-bqyqjahwsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)8-7-11-5-4-6-12(14)9-11/h4-9H,10H2,1-3H3/b8-7+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/wpxmluuywnhqor-cmdggobgsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((E)-3-naphthalen-1-ylprop-2-enoic acid)
title: InChI=1S/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15)/b9-8+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/optqknrbambssr-cmdggobgsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H14O3S/c1-10(2)14-15(12,13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/najyrohleldyqg-vawyxsnfsa-n.1
title: benzyl (E)-2-phenylethene-1-sulfonate
title: InChI=1S/C15H14O3S/c16-19(17,12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C15H14O3S/c16-19(17,12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+, and canonical SMILES descriptor[cheminf_000007]: O=S(=O)(/C=C/c1ccccc1)OCc1ccccc1, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-45194

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/najyrohleldyqg-vawyxsnfsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H14O3S/c16-19(17,12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/optqknrbambssr-cmdggobgsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H14O3S/c1-10(2)14-15(12,13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/optqknrbambssr-cmdggobgsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C11H14O3S/c1-10(2)14-15(12,13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/optqknrbambssr-cmdggobgsa-n.1
title: isopropyl (E)-2-phenylethene-1-sulfonate
title: InChI=1S/C11H14O3S/c1-10(2)14-15(12,13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C11H14O3S/c1-10(2)14-15(12,13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+, and canonical SMILES descriptor[cheminf_000007]: CC(OS(=O)(=O)/C=C/c1ccccc1)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-45168

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/optqknrbambssr-cmdggobgsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H14O3S/c1-10(2)14-15(12,13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ledcjbcteylbjo-cmdggobgsa-n/chmo0000470
title: mass spectrometry (MS) (ethyl (E)-2-phenylethenesulfonate)
title: InChI=1S/C10H12O3S/c1-2-13-14(11,12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ubhwqyvhfixuhk-cmdggobgsa-n.1
title: neopentyl (E)-2-(4-bromophenyl)ethene-1-sulfonate
title: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)9-8-11-4-6-12(14)7-5-11/h4-9H,10H2,1-3H3/b9-8+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)9-8-11-4-6-12(14)7-5-11/h4-9H,10H2,1-3H3/b9-8+, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc(cc1)/C=C/S(=O)(=O)OCC(C)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-44837

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 133.3 - 134.1 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ubhwqyvhfixuhk-cmdggobgsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)9-8-11-4-6-12(14)7-5-11/h4-9H,10H2,1-3H3/b9-8+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/ybxnpawlmzrfqt-uhfffaoysa-n.1
title: neopentyl 1-phenylprop-1-ene-2-sulfonate
title: InChI=1S/C14H20O3S/c1-12(10-13-8-6-5-7-9-13)18(15,16)17-11-14(2,3)4/h5-10H,11H2,1-4H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H20O3S/c1-12(10-13-8-6-5-7-9-13)18(15,16)17-11-14(2,3)4/h5-10H,11H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CC(=Cc1ccccc1)S(=O)(=O)OCC(C)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-46244

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ybxnpawlmzrfqt-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H20O3S/c1-12(10-13-8-6-5-7-9-13)18(15,16)17-11-14(2,3)4/h5-10H,11H2,1-4H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/jhkixxqidlwuan-sofgywhqsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H16O3S2/c1-11(2,3)9-14-16(12,13)8-6-10-5-4-7-15-10/h4-8H,9H2,1-3H3/b8-6+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jhkixxqidlwuan-sofgywhqsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C11H16O3S2/c1-11(2,3)9-14-16(12,13)8-6-10-5-4-7-15-10/h4-8H,9H2,1-3H3/b8-6+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/mpyvfycpjcybac-mdzdmxlpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H26O6S3/c1-15(2,3)11-21-24(17,18)10-9-13-7-8-14(23-13)25(19,20)22-12-16(4,5)6/h7-10H,11-12H2,1-6H3/b10-9+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mpyvfycpjcybac-mdzdmxlpsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C16H26O6S3/c1-15(2,3)11-21-24(17,18)10-9-13-7-8-14(23-13)25(19,20)22-12-16(4,5)6/h7-10H,11-12H2,1-6H3/b10-9+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/jhkixxqidlwuan-sofgywhqsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H16O3S2/c1-11(2,3)9-14-16(12,13)8-6-10-5-4-7-15-10/h4-8H,9H2,1-3H3/b8-6+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/mpyvfycpjcybac-mdzdmxlpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H26O6S3/c1-15(2,3)11-21-24(17,18)10-9-13-7-8-14(23-13)25(19,20)22-12-16(4,5)6/h7-10H,11-12H2,1-6H3/b10-9+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/mpyvfycpjcybac-mdzdmxlpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H26O6S3/c1-15(2,3)11-21-24(17,18)10-9-13-7-8-14(23-13)25(19,20)22-12-16(4,5)6/h7-10H,11-12H2,1-6H3/b10-9+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vxgblhdvvuzhmt-cmdggobgsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H17ClO3S/c1-13(2,3)10-17-18(15,16)9-8-11-4-6-12(14)7-5-11/h4-9H,10H2,1-3H3/b9-8+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/wpxmluuywnhqor-cmdggobgsa-n.1
title: (E)-3-naphthalen-1-ylprop-2-enoic acid
title: InChI=1S/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15)/b9-8+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15)/b9-8+, and canonical SMILES descriptor[cheminf_000007]: OC(=O)/C=C/c1cccc2c1cccc2, and by the IUPAC name[cheminf_000107]: (E)-3-naphthalen-1-ylprop-2-enoic acid.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-43577

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 178.9 - 179.8 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/wpxmluuywnhqor-cmdggobgsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ((E)-3-naphthalen-1-ylprop-2-enoic acid)
title: InChI=1S/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15)/b9-8+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.15468/dl.ywn9rd
title: Occurrence Download

description: A dataset containing 977 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Parasyrphus lineolus (Zetterstedt, 1843)",
 "PhylumKey is Arthropoda",
 "Year is greater than or equal to 1992",
 "Year is less than or equal to 2012",
 "Geometry POLYGON((-26 34, 42 34, 42 70, -26 70, -26 34))"
 ]
}

 The dataset includes 977 records from 39 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014947-241007104925546/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/iwwpedcmkleiis-bqyqjahwsa-n.1
title: neopentyl (E)-2-(3-bromophenyl)ethene-1-sulfonate
title: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)8-7-11-5-4-6-12(14)9-11/h4-9H,10H2,1-3H3/b8-7+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)8-7-11-5-4-6-12(14)9-11/h4-9H,10H2,1-3H3/b8-7+, and canonical SMILES descriptor[cheminf_000007]: Brc1cccc(c1)/C=C/S(=O)(=O)OCC(C)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-44843

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 65.2 - 66.1 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/iwwpedcmkleiis-bqyqjahwsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)8-7-11-5-4-6-12(14)9-11/h4-9H,10H2,1-3H3/b8-7+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/vxgblhdvvuzhmt-cmdggobgsa-n.1
title: neopentyl (E)-2-(4-chlorophenyl)ethene-1-sulfonate
title: InChI=1S/C13H17ClO3S/c1-13(2,3)10-17-18(15,16)9-8-11-4-6-12(14)7-5-11/h4-9H,10H2,1-3H3/b9-8+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C13H17ClO3S/c1-13(2,3)10-17-18(15,16)9-8-11-4-6-12(14)7-5-11/h4-9H,10H2,1-3H3/b9-8+, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)/C=C/S(=O)(=O)OCC(C)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-44992

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 97.3 - 97.9 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/jxpgrurembxege-mdzdmxlpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H26O7S2/c1-15(2,3)11-21-24(17,18)10-9-13-7-8-14(23-13)25(19,20)22-12-16(4,5)6/h7-10H,11-12H2,1-6H3/b10-9+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/capwwsfatxlfot-cmdggobgsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)9-8-11-6-4-5-7-12(11)14/h4-9H,10H2,1-3H3/b9-8+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/capwwsfatxlfot-cmdggobgsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)9-8-11-6-4-5-7-12(11)14/h4-9H,10H2,1-3H3/b9-8+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/capwwsfatxlfot-cmdggobgsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H17BrO3S/c1-13(2,3)10-17-18(15,16)9-8-11-6-4-5-7-12(11)14/h4-9H,10H2,1-3H3/b9-8+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/gojgfmqyzbaxmx-sofgywhqsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H16O4S/c1-11(2,3)9-15-16(12,13)8-6-10-5-4-7-14-10/h4-8H,9H2,1-3H3/b8-6+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gojgfmqyzbaxmx-sofgywhqsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H16O4S/c1-11(2,3)9-15-16(12,13)8-6-10-5-4-7-14-10/h4-8H,9H2,1-3H3/b8-6+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jxpgrurembxege-mdzdmxlpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H26O7S2/c1-15(2,3)11-21-24(17,18)10-9-13-7-8-14(23-13)25(19,20)22-12-16(4,5)6/h7-10H,11-12H2,1-6H3/b10-9+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fozzoclqrrjrqc-pprzojqrsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H26O8S/c1-19(2)23-12-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)28-29(21,22)11-10-13-8-6-5-7-9-13/h5-11,14-18H,12H2,1-4H3/b11-10+/t14-,15-,16+,17-,18-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)