barium(2+); 4-[[4-(4-methoxyphenyl)-3-oxidanylidene-butanoyl]amino]benzenesulfonate

Systemtic Name: barium(2+); 4-[[4-(4-methoxyphenyl)-3-oxidanylidene-butanoyl]amino]benzenesulfonate Openeye Name: barium(2+); 4-[[4-(4-methoxyphenyl)-3-oxo-butanoyl]amino]benzenesulfonate CAS Name: barium(2+); 4-[[4-(4-methoxyphenyl)-1,3-dioxobutyl]amino]benzenesulfonate IUPAC Name: barium(2+); 4-[[4-(4-methoxyphenyl)-3-oxobutanoyl]amino]benzenesulfonate Traditional Name: barium(2+); 4-[[3-keto-4-(4-methoxyphenyl)butanoyl]amino]besylate Formula: C34H32BaN2O12S2 MolecularWeight: 862.08108

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC(=O)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)[O-].COC1=CC=C(C=C1)CC(=O)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Ba+2]

Isomeric SMILES

COC1=CC=C(C=C1)CC(=O)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)[O-].COC1=CC=C(C=C1)CC(=O)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Ba+2]

InChI

InChI=1S/2C17H17NO6S.Ba/c2*1-24-15-6-2-12(3-7-15)10-14(19)11-17(20)18-13-4-8-16(9-5-13)25(21,22)23;/h2*2-9H,10-11H2,1H3,(H,18,20)(H,21,22,23);/q;;+2/p-2