Molecule ID: 122164837

IUPAC Name: methyl 4-sulfooxybenzoate

Description: The molecule is a benzoate ester that is methyl-4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is a benzoate ester, a methyl ester and an aryl sulfate. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a methyl-4-hydroxybenzoate O-sulfate(1-).

SMILES: COC(=O)c1ccc(OS(=O)(=O)O)cc1

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

InChI: InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

Molecular Properties:
- Polar Surface Area: 98.3 Ų
- LogP: 1.3