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

Systemtic Name: calcium 2-chloranyl-5-[[3-methyl-5-oxidanylidene-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Openeye Name: calcium 2-chloro-5-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate CAS Name: calcium 2-chloro-5-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate IUPAC Name: calcium 2-chloro-5-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Traditional Name: calcium 2-chloro-5-[[5-keto-3-methyl-1-(3-sulfonatophenyl)-2-pyrazolin-4-yl]azo]besylate Formula: C16H11CaClN4O7S2 MolecularWeight: 510.94214

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)Cl)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)Cl)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C16H13ClN4O7S2.Ca/c1-9-15(19-18-10-5-6-13(17)14(7-10)30(26,27)28)16(22)21(20-9)11-3-2-4-12(8-11)29(23,24)25;/h2-8,15H,1H3,(H,23,24,25)(H,26,27,28);/q;+2/p-2