cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fsmdhyupdknfei-bqyqjahwsa-n.1
title: methyl (E)-2-phenylethenesulfonate
title: InChI=1S/C9H10O3S/c1-12-13(10,11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/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/C9H10O3S/c1-12-13(10,11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+, and canonical SMILES descriptor[cheminf_000007]: COS(=O)(=O)/C=C/c1ccccc1, and by the IUPAC name[cheminf_000107]: methyl (E)-2-phenylethenesulfonate.
 
 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-45156

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 65.3 - 65.8 (°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: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/raapjzfeuqucrf-cmdggobgsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H17FO3S/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/wtisumkebzkmep-votsokgwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2,2,2-trifluoroethyl (E)-2-phenylethenesulfonate)
title: InChI=1S/C10H9F3O3S/c11-10(12,13)8-16-17(14,15)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wtisumkebzkmep-votsokgwsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) (2,2,2-trifluoroethyl (E)-2-phenylethenesulfonate)
title: InChI=1S/C10H9F3O3S/c11-10(12,13)8-16-17(14,15)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/raapjzfeuqucrf-cmdggobgsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H17FO3S/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/raapjzfeuqucrf-cmdggobgsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H17FO3S/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 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wtisumkebzkmep-votsokgwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2,2,2-trifluoroethyl (E)-2-phenylethenesulfonate)
title: InChI=1S/C10H9F3O3S/c11-10(12,13)8-16-17(14,15)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nabclfiqwwovsr-vawyxsnfsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C14H18O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/nabclfiqwwovsr-vawyxsnfsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H18O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wtisumkebzkmep-votsokgwsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2,2,2-trifluoroethyl (E)-2-phenylethenesulfonate)
title: InChI=1S/C10H9F3O3S/c11-10(12,13)8-16-17(14,15)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/nabclfiqwwovsr-vawyxsnfsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H18O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/pfqixbdzpidcqy-cmdggobgsa-n.1
title: methyl (E)-3-((styrylsulfonyl)oxy)butanoate
title: InChI=1S/C13H16O5S/c1-11(10-13(14)17-2)18-19(15,16)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/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/C13H16O5S/c1-11(10-13(14)17-2)18-19(15,16)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+, and canonical SMILES descriptor[cheminf_000007]: COC(=O)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-45223

 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: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/nabclfiqwwovsr-vawyxsnfsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H18O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wtisumkebzkmep-votsokgwsa-n.1
title: 2,2,2-trifluoroethyl (E)-2-phenylethenesulfonate
title: InChI=1S/C10H9F3O3S/c11-10(12,13)8-16-17(14,15)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+

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/C10H9F3O3S/c11-10(12,13)8-16-17(14,15)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+, and canonical SMILES descriptor[cheminf_000007]: FC(COS(=O)(=O)/C=C/c1ccccc1)(F)F, and by the IUPAC name[cheminf_000107]: 2,2,2-trifluoroethyl (E)-2-phenylethenesulfonate.
 
 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-45201

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 93.8 - 94.0 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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/mfgoxjjgczrrrx-cmdggobgsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H17NO5S/c1-13(2,3)10-19-20(17,18)9-8-11-4-6-12(7-5-11)14(15)16/h4-9H,10H2,1-3H3/b9-8+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mfgoxjjgczrrrx-cmdggobgsa-n.1
title: neopentyl (E)-2-(4-nitrophenyl)ethene-1-sulfonate
title: InChI=1S/C13H17NO5S/c1-13(2,3)10-19-20(17,18)9-8-11-4-6-12(7-5-11)14(15)16/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/C13H17NO5S/c1-13(2,3)10-19-20(17,18)9-8-11-4-6-12(7-5-11)14(15)16/h4-9H,10H2,1-3H3/b9-8+, and canonical SMILES descriptor[cheminf_000007]: CC(COS(=O)(=O)/C=C/c1ccc(cc1)[N+](=O)[O-])(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-45073

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 88.8 - 89.7 (°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/mfgoxjjgczrrrx-cmdggobgsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H17NO5S/c1-13(2,3)10-19-20(17,18)9-8-11-4-6-12(7-5-11)14(15)16/h4-9H,10H2,1-3H3/b9-8+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nabclfiqwwovsr-vawyxsnfsa-n.1
title: cyclohexyl (E)-2-phenylethene-1-sulfonate
title: InChI=1S/C14H18O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/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/C14H18O3S/c15-18(16,17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+, and canonical SMILES descriptor[cheminf_000007]: O=S(=O)(OC1CCCCC1)/C=C/c1ccccc1, 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-45188

 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/mfgoxjjgczrrrx-cmdggobgsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H17NO5S/c1-13(2,3)10-19-20(17,18)9-8-11-4-6-12(7-5-11)14(15)16/h4-9H,10H2,1-3H3/b9-8+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/raapjzfeuqucrf-cmdggobgsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C13H17FO3S/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 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/mfgoxjjgczrrrx-cmdggobgsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H17NO5S/c1-13(2,3)10-19-20(17,18)9-8-11-4-6-12(7-5-11)14(15)16/h4-9H,10H2,1-3H3/b9-8+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/raapjzfeuqucrf-cmdggobgsa-n.1
title: neopentyl (E)-2-(4-fluorophenyl)ethene-1-sulfonate
title: InChI=1S/C13H17FO3S/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/C13H17FO3S/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]: Fc1ccc(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-45022

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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)
 
 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/raapjzfeuqucrf-cmdggobgsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H17FO3S/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 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.34740/kaggle/dsv/9629462
title: OnlineFree
DOI: 10.14272/fkwgkmbpknxhhi-xvopwdcpsa-n.1
title: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (E)-2-phenylethene-1-sulfonate
title: InChI=1S/C18H26O3S/c1-14(2)17-10-9-15(3)13-18(17)21-22(19,20)12-11-16-7-5-4-6-8-16/h4-8,11-12,14-15,17-18H,9-10,13H2,1-3H3/b12-11+/t15-,17+,18-/m1/s1

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/C18H26O3S/c1-14(2)17-10-9-15(3)13-18(17)21-22(19,20)12-11-16-7-5-4-6-8-16/h4-8,11-12,14-15,17-18H,9-10,13H2,1-3H3/b12-11+/t15-,17+,18-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: C[C@@H]1CC[C@H]([C@@H](C1)OS(=O)(=O)/C=C/c1ccccc1)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-45269

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 74.5 - 75.3 (°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:0000470 | mass spectrometry (MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/fkwgkmbpknxhhi-xvopwdcpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H26O3S/c1-14(2)17-10-9-15(3)13-18(17)21-22(19,20)12-11-16-7-5-4-6-8-16/h4-8,11-12,14-15,17-18H,9-10,13H2,1-3H3/b12-11+/t15-,17+,18-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.34740/kaggle/dsv/9629461
title: AutoXGB
DOI: 10.14272/znkpmxbndgnefx-votsokgwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,1,1,3,3,3-hexafluoropropan-2-yl (E)-2-phenylethenesulfonate)
title: InChI=1S/C11H8F6O3S/c12-10(13,14)9(11(15,16)17)20-21(18,19)7-6-8-4-2-1-3-5-8/h1-7,9H/b7-6+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jspsukcdzrfmit-mdzdmxlpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H18O3S/c1-13(2,3)11-16-17(14,15)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b10-9+

description: dataset for mass spectrometry (MS)
DOI: 10.15468/dl.gqenx9
title: Occurrence Download

description: A dataset containing 9083 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Oryza sativa L."
 ]
}

 The dataset includes 9083 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014956-241007104925546/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/jspsukcdzrfmit-mdzdmxlpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H18O3S/c1-13(2,3)11-16-17(14,15)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b10-9+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jspsukcdzrfmit-mdzdmxlpsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H18O3S/c1-13(2,3)11-16-17(14,15)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3/b10-9+

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/znkpmxbndgnefx-votsokgwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,1,1,3,3,3-hexafluoropropan-2-yl (E)-2-phenylethenesulfonate)
title: InChI=1S/C11H8F6O3S/c12-10(13,14)9(11(15,16)17)20-21(18,19)7-6-8-4-2-1-3-5-8/h1-7,9H/b7-6+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/znkpmxbndgnefx-votsokgwsa-n/chmo0000470
title: mass spectrometry (MS) (1,1,1,3,3,3-hexafluoropropan-2-yl (E)-2-phenylethenesulfonate)
title: InChI=1S/C11H8F6O3S/c12-10(13,14)9(11(15,16)17)20-21(18,19)7-6-8-4-2-1-3-5-8/h1-7,9H/b7-6+

description: dataset for mass spectrometry (MS)