calcium 3-(3-oxidanylidenebutanoylamino)benzenesulfonate

Systemtic Name: calcium 3-(3-oxidanylidenebutanoylamino)benzenesulfonate Openeye Name: calcium 3-(3-oxobutanoylamino)benzenesulfonate CAS Name: calcium 3-(1,3-dioxobutylamino)benzenesulfonate IUPAC Name: calcium 3-(3-oxobutanoylamino)benzenesulfonate Traditional Name: calcium 3-(acetoacetylamino)besylate Formula: C20H20CaN2O10S2 MolecularWeight: 552.5882

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(=O)NC1=CC(=CC=C1)S(=O)(=O)[O-].CC(=O)CC(=O)NC1=CC(=CC=C1)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC(=O)CC(=O)NC1=CC(=CC=C1)S(=O)(=O)[O-].CC(=O)CC(=O)NC1=CC(=CC=C1)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C10H11NO5S.Ca/c2*1-7(12)5-10(13)11-8-3-2-4-9(6-8)17(14,15)16;/h2*2-4,6H,5H2,1H3,(H,11,13)(H,14,15,16);/q;;+2/p-2