Molecule ID: 80349

IUPAC Name: (4-nitrophenyl) hydrogen sulfate

Description: The molecule is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has a role as a human metabolite. It is an aryl sulfate and a C-nitro compound. It derives from a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl sulfate.

SMILES: O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1

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

InChI: InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 0.8