barium(2+); 3-(phenylcarbamoyl)benzenesulfonate; hydrate

Systemtic Name: barium(2+); 3-(phenylcarbamoyl)benzenesulfonate; hydrate Openeye Name: barium(2+); 3-(phenylcarbamoyl)benzenesulfonate; hydrate CAS Name: 3-[anilino(oxo)methyl]benzenesulfonate; barium(2+); hydrate IUPAC Name: barium(2+); 3-(phenylcarbamoyl)benzenesulfonate; hydrate Traditional Name: barium(2+); 3-(phenylcarbamoyl)besylate; hydrate Formula: C26H22BaN2O9S2 MolecularWeight: 707.91788

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

Isomeric SMILES

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

InChI

InChI=1S/2C13H11NO4S.Ba.H2O/c2*15-13(14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)19(16,17)18;;/h2*1-9H,(H,14,15)(H,16,17,18);;1H2/q;;+2;/p-2