Molecule ID: 54675860

IUPAC Name: 2-[(E)-3-carboxy-3-oxoprop-1-enyl]-1-benzothiophen-3-olate

Description: The molecule is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid. It is a member of 1-benzothiophenes and a 2-oxo monocarboxylic acid anion. It derives from a but-3-enoate. It is a conjugate base of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.

SMILES: O=C(O)C(=O)/C=C/c1sc2ccccc2c1[O-]

SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O-1]

InChI: InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5+

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 3.1