Molecule ID: 102261219

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

Description: The molecule is an aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a human urinary metabolite. It is a monohydroxycinnamic acid and an aryl sulfate. It derives from a trans-caffeic acid. It is a conjugate acid of a caffeic acid 3-sulfate(2-).

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

SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][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)/b4-2+

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 0.6