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

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

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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)SOOO

Isomeric SMILES

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

InChI

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