Molecule ID: 6305574

IUPAC Name: (E)-3-(3-methoxy-4-sulfooxyphenyl)prop-2-enoic acid

Description: The molecule is a member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an aryl sulfate, a member of cinnamic acids and a monomethoxybenzene. It derives from a ferulic acid. It is a conjugate acid of a ferulic acid 4-sulfate anion.

SMILES: COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)O

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

InChI: InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 0.9