barium(2+); 3-nitro-5-(phenylcarbamoyl)benzenesulfonate; hexahydrate

Systemtic Name: barium(2+); 3-nitro-5-(phenylcarbamoyl)benzenesulfonate; hexahydrate Openeye Name: barium(2+); 3-nitro-5-(phenylcarbamoyl)benzenesulfonate; hexahydrate CAS Name: 3-[anilino(oxo)methyl]-5-nitrobenzenesulfonate; barium(2+); hexahydrate IUPAC Name: barium(2+); 3-nitro-5-(phenylcarbamoyl)benzenesulfonate; hexahydrate Traditional Name: barium(2+); 3-nitro-5-(phenylcarbamoyl)besylate; hexahydrate Formula: C26H30BaN4O18S2 MolecularWeight: 887.9894

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC(=O)C2=CC(=CC(=C2)S(=O)(=O)[O-])[N+](=O)[O-].C1=CC=C(C=C1)NC(=O)C2=CC(=CC(=C2)S(=O)(=O)[O-])[N+](=O)[O-].O.O.O.O.O.O.[Ba+2]

Isomeric SMILES

C1=CC=C(C=C1)NC(=O)C2=CC(=CC(=C2)S(=O)(=O)[O-])[N+](=O)[O-].C1=CC=C(C=C1)NC(=O)C2=CC(=CC(=C2)S(=O)(=O)[O-])[N+](=O)[O-].O.O.O.O.O.O.[Ba+2]

InChI

InChI=1S/2C13H10N2O6S.Ba.6H2O/c2*16-13(14-10-4-2-1-3-5-10)9-6-11(15(17)18)8-12(7-9)22(19,20)21;;;;;;;/h2*1-8H,(H,14,16)(H,19,20,21);;6*1H2/q;;+2;;;;;;/p-2