5-oxidanylidene-1-(4-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1=CC=C(C(=C1)N=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(18-17-11-3-1-2-4-12(11)31(27,28)29)14(16(22)23)19-20(15)9-5-7-10(8-6-9)30(24,25)26/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)