Molecule ID: 122198218

IUPAC Name: 3-(3-sulfonatooxyphenyl)propanoate

Description: The molecule is a 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid. It is a 3-(3-sulfooxyphenyl)propanoic acid anion, a monocarboxylic acid anion and a phenyl sulfate oxoanion. It is a conjugate base of a 3-(3-sulfooxyphenyl)propanoic acid.

SMILES: O=C([O-])CCc1cccc(OS(=O)(=O)[O-])c1

SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=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)/p-2

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 1.3