Molecule ID: 69469

IUPAC Name: 4-sulfobenzoic acid

Description: The molecule is a sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. It derives from a benzoic acid. It is a conjugate acid of a 4-sulfobenzoate(1-) and a 4-sulfonatobenzoate(2-).

SMILES: O=C(O)c1ccc(S(=O)(=O)O)cc1

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

InChI: InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

Molecular Properties:
- Polar Surface Area: 100.0 Ų
- LogP: 0.2