calcium 2-[[1-[2,5-bis(chloranyl)-4-sulfonato-phenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-4-chloranyl-5-methyl-benzenesulfonate

Systemtic Name: calcium 2-[[1-[2,5-bis(chloranyl)-4-sulfonato-phenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-4-chloranyl-5-methyl-benzenesulfonate Openeye Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonato-phenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-5-methyl-benzenesulfonate CAS Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-5-methylbenzenesulfonate IUPAC Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonate Traditional Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonato-phenyl)-5-keto-3-methyl-2-pyrazolin-4-yl]azo]-5-methyl-besylate Formula: C17H11CaCl3N4O7S2 MolecularWeight: 593.85884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Cl)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC1=CC(=C(C=C1Cl)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C17H13Cl3N4O7S2.Ca/c1-7-3-15(33(29,30)31)12(4-9(7)18)21-22-16-8(2)23-24(17(16)25)13-5-11(20)14(6-10(13)19)32(26,27)28;/h3-6,16H,1-2H3,(H,26,27,28)(H,29,30,31);/q;+2/p-2