Molecule ID: 84843

IUPAC Name: (4-methyl-2-oxochromen-7-yl) hydrogen sulfate

Description: The molecule is a member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone sulfate and a 4-methylumbelliferone. It is a conjugate acid of a 4-methylumbelliferone sulfate(1-).

SMILES: Cc1cc(=O)oc2cc(OS(=O)(=O)O)ccc12

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

InChI: InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)

Molecular Properties:
- Polar Surface Area: 98.3 Ų
- LogP: 1.3