barium(2+); 3-[(5-oxidanylidene-1-phenyl-4H-pyrazol-3-yl)carbamoyl]benzenesulfonate

Systemtic Name: barium(2+); 3-[(5-oxidanylidene-1-phenyl-4H-pyrazol-3-yl)carbamoyl]benzenesulfonate Openeye Name: barium(2+); 3-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamoyl]benzenesulfonate CAS Name: barium(2+); 3-[oxo-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]methyl]benzenesulfonate IUPAC Name: barium(2+); 3-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamoyl]benzenesulfonate Traditional Name: barium(2+); 3-[(5-keto-1-phenyl-2-pyrazolin-3-yl)carbamoyl]besylate Formula: C32H24BaN6O10S2 MolecularWeight: 854.02416

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)S(=O)(=O)[O-].C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)S(=O)(=O)[O-].[Ba+2]

Isomeric SMILES

C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)S(=O)(=O)[O-].C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)S(=O)(=O)[O-].[Ba+2]

InChI

InChI=1S/2C16H13N3O5S.Ba/c2*20-15-10-14(18-19(15)12-6-2-1-3-7-12)17-16(21)11-5-4-8-13(9-11)25(22,23)24;/h2*1-9H,10H2,(H,17,18,21)(H,22,23,24);/q;;+2/p-2