Molecule ID: 122198225

IUPAC Name: [5-[(E)-2-carboxyethenyl]-2-oxidophenyl] sulfate

Description: The molecule is a phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a phenyl sulfate oxoanion and an unsaturated fatty acid anion. It derives from a trans-caffeic acid. It is a conjugate base of a caffeic acid 3-sulfate.

SMILES: O=C([O-])/C=C/c1ccc([O-])c(OS(=O)(=O)O)c1

SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N]

InChI: InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 1.1