Molecule ID: 129659

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

Description: The molecule is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a mouse metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).

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][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)

Molecular Properties:
- Polar Surface Area: 98.3 Ų
- LogP: 1.0