Molecule ID: 12432070

IUPAC Name: 2,4,5-trinitrobenzenesulfonic acid

Description: The molecule is an arenesulfonic acid that is benzene with a sulfo group at position 1 and three nitro substituents in the 2-, 4- and 5-positions. It has a role as a hapten. It is an arenesulfonic acid and a C-nitro compound.

SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1[N+](=O)[O-]

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

InChI: InChI=1S/C6H3N3O9S/c10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13/h1-2H,(H,16,17,18)

Molecular Properties:
- Polar Surface Area: 200.0 Ų
- LogP: 0.2