Molecule ID: 129626609

IUPAC Name: [2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfate

Description: The molecule is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide, a member of phenols and an aryl sulfate. It derives from a gamma-valerolactone.

SMILES: O=C1CCC(Cc2ccc(O)c(OS(=O)(=O)O)c2)O1

SELFIES: [O][=C][C][C][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N][O][Ring2][Ring1][C]

InChI: InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 0.9