Molecule ID: 22908099

IUPAC Name: ethyl 4-sulfooxybenzoate

Description: The molecule is a benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group.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

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

SELFIES: [C][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/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)

Molecular Properties:
- Polar Surface Area: 98.3 Ų
- LogP: 1.9