5-oxidanylidene-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid

Systemtic Name: 5-oxidanylidene-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid Openeye Name: 5-oxo-1-(4-sulfophenyl)-4-(4-sulfophenyl)azo-4H-pyrazole-3-carboxylic acid CAS Name: 5-oxo-1-(4-sulfophenyl)-4-(4-sulfophenyl)azo-4H-pyrazole-3-carboxylic acid IUPAC Name: 5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid Traditional Name: 5-keto-1-(4-sulfophenyl)-4-(4-sulfophenyl)azo-2-pyrazoline-3-carboxylic acid Formula: C16H12N4O9S2 MolecularWeight: 468.41788

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)