barium(2+); 4-chloranyl-3-(3-methyl-5-oxidanylidene-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate

Systemtic Name: barium(2+); 4-chloranyl-3-(3-methyl-5-oxidanylidene-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate Openeye Name: barium(2+); 4-chloro-3-(3-methyl-5-oxo-4-phenylazo-4H-pyrazol-1-yl)benzenesulfonate CAS Name: barium(2+); 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate IUPAC Name: barium(2+); 4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate Traditional Name: barium(2+); 4-chloro-3-(5-keto-3-methyl-4-phenylazo-2-pyrazolin-1-yl)besylate Formula: C32H24BaCl2N8O8S2 MolecularWeight: 920.94476

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C16H13ClN4O4S.Ba/c2*1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17;/h2*2-9,15H,1H3,(H,23,24,25);/q;;+2/p-2