[4-methyl-2-oxidanylidene-3-thiocyanato-6-(2,4,4-trimethylpentyl)pyridin-1-yl] benzenesulfonate

Systemtic Name: [4-methyl-2-oxidanylidene-3-thiocyanato-6-(2,4,4-trimethylpentyl)pyridin-1-yl] benzenesulfonate Openeye Name: [4-methyl-2-oxo-3-thiocyanato-6-(2,4,4-trimethylpentyl)-1-pyridyl] benzenesulfonate CAS Name: benzenesulfonic acid [4-methyl-2-oxo-3-thiocyanato-6-(2,4,4-trimethylpentyl)-1-pyridinyl] ester IUPAC Name: [4-methyl-2-oxo-3-thiocyanato-6-(2,4,4-trimethylpentyl)pyridin-1-yl] benzenesulfonate Traditional Name: benzenesulfonic acid [2-keto-4-methyl-3-thiocyanato-6-(2,4,4-trimethylpentyl)-1-pyridyl] ester Formula: C21H26N2O4S2 MolecularWeight: 434.57214

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(C(=C1)CC(C)CC(C)(C)C)OS(=O)(=O)C2=CC=CC=C2)SC#N

Isomeric SMILES

CC1=C(C(=O)N(C(=C1)CC(C)CC(C)(C)C)OS(=O)(=O)C2=CC=CC=C2)SC#N

InChI

InChI=1S/C21H26N2O4S2/c1-15(13-21(3,4)5)11-17-12-16(2)19(28-14-22)20(24)23(17)27-29(25,26)18-9-7-6-8-10-18/h6-10,12,15H,11,13H2,1-5H3