Molecule ID: 187488

IUPAC Name: 3-(3-sulfooxyphenyl)propanoic acid

Description: The molecule is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).

SMILES: O=C(O)CCc1cccc(OS(=O)(=O)O)c1

SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O]

InChI: InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 0.7