Molecule ID: 121225983

IUPAC Name: propyl 4-sulfooxybenzoate

Description: The molecule is a benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group.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

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

SELFIES: [C][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/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)

Molecular Properties:
- Polar Surface Area: 98.3 Ų
- LogP: 2.4