Molecule ID: 165879

IUPAC Name: (2-hydroxy-5-nitrophenyl) hydrogen sulfate

Description: The molecule is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has a role as a chromogenic compound. It is a member of 4-nitrophenols and an aryl sulfate. It derives from a 4-nitrocatechol.

SMILES: O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1

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

InChI: InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 0.4