2-[[1-(2-chloranyl-5-sulfo-phenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]benzoic acid

Systemtic Name: 2-[[1-(2-chloranyl-5-sulfo-phenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]benzoic acid Openeye Name: 2-[[1-(2-chloro-5-sulfo-phenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]benzoic acid CAS Name: 2-[[1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]benzoic acid IUPAC Name: 2-[[1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid Traditional Name: 2-[[1-(2-chloro-5-sulfo-phenyl)-5-keto-3-methyl-2-pyrazolin-4-yl]azo]benzoic acid Formula: C17H13ClN4O6S MolecularWeight: 436.82632

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=C(C=CC(=C3)S(=O)(=O)O)Cl

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=C(C=CC(=C3)S(=O)(=O)O)Cl

InChI

InChI=1S/C17H13ClN4O6S/c1-9-15(20-19-13-5-3-2-4-11(13)17(24)25)16(23)22(21-9)14-8-10(29(26,27)28)6-7-12(14)18/h2-8,15H,1H3,(H,24,25)(H,26,27,28)