calcium 2-[[3-methyl-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate

Systemtic Name: calcium 2-[[3-methyl-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate Openeye Name: calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzoate CAS Name: calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzoate IUPAC Name: calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate Traditional Name: calcium 2-[[5-keto-3-methyl-1-(4-sulfonatophenyl)-2-pyrazolin-4-yl]azo]benzoate Formula: C17H12CaN4O6S MolecularWeight: 440.44338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C17H14N4O6S.Ca/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2