3-azanyl-5-nitro-4-oxidanyl-benzenesulfonic acid; 3-(3-nitrophenyl)aniline

Systemtic Name: 3-azanyl-5-nitro-4-oxidanyl-benzenesulfonic acid; 3-(3-nitrophenyl)aniline Openeye Name: 3-amino-4-hydroxy-5-nitro-benzenesulfonic acid; 3-(3-nitrophenyl)aniline CAS Name: 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid; 3-(3-nitrophenyl)aniline IUPAC Name: 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid; 3-(3-nitrophenyl)aniline Traditional Name: 3-amino-4-hydroxy-5-nitro-besylic acid; [3-(3-nitrophenyl)phenyl]amine Formula: C18H16N4O8S MolecularWeight: 448.40664

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)N)C2=CC(=CC=C2)[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)N)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)N)C2=CC(=CC=C2)[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)N)S(=O)(=O)O

InChI

InChI=1S/C12H10N2O2.C6H6N2O6S/c13-11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(15)16;7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-8H,13H2;1-2,9H,7H2,(H,12,13,14)