Molecule ID: 17757236

IUPAC Name: (2-oxochromen-7-yl) sulfate

Description: The molecule is an organosulfate oxoanion that is the conjugate base of umbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of an umbelliferone sulfate.

SMILES: O=c1ccc2ccc(OS(=O)(=O)[O-])cc2o1

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

InChI: InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)/p-1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 0.9