Molecule ID: 78145917

IUPAC Name: (5-methyl-2-propan-2-ylphenyl) sulfate

Description: The molecule is a phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from a thymol. It is a conjugate base of a thymol sulfate.

SMILES: Cc1ccc(C(C)C)c(OS(=O)(=O)[O-])c1

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

InChI: InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)/p-1

Molecular Properties:
- Polar Surface Area: 74.8 Ų
- LogP: 2.8