azanium 5-methoxy-2-methyl-4-(3-oxidanylidenebutanoylamino)benzenesulfonate

Systemtic Name: azanium 5-methoxy-2-methyl-4-(3-oxidanylidenebutanoylamino)benzenesulfonate Openeye Name: ammonium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate CAS Name: ammonium 4-(1,3-dioxobutylamino)-5-methoxy-2-methylbenzenesulfonate IUPAC Name: azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate Traditional Name: ammonium 4-(acetoacetylamino)-5-methoxy-2-methyl-besylate Formula: C12H18N2O6S MolecularWeight: 318.34612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NC(=O)CC(=O)C.[NH4+]

Isomeric SMILES

CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NC(=O)CC(=O)C.[NH4+]

InChI

InChI=1S/C12H15NO6S.H3N/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18;/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18);1H3