Molecule ID: 122164840

IUPAC Name: (3-hydroxy-2-methoxyphenyl) hydrogen sulfate

Description: The molecule is an aryl sulfate that is pyrogallol in which the phenolic hydrogens at positions 1 and 2 are replaced by sulfo and methyl groups respectively. It has a role as a human blood serum metabolite. It is an aryl sulfate and a member of guaiacols. It derives from a pyrogallol. It is a conjugate acid of a 2-methoxyresorcinol sulfate(1-).

SMILES: COc1c(O)cccc1OS(=O)(=O)O

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

InChI: InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 0.6