(5,5-dimethyl-3-oxidanylidene-2-phenylsulfanyl-cyclohexen-1-yl) 4-methylbenzenesulfonate

Systemtic Name: (5,5-dimethyl-3-oxidanylidene-2-phenylsulfanyl-cyclohexen-1-yl) 4-methylbenzenesulfonate Openeye Name: (5,5-dimethyl-3-oxo-2-phenylsulfanyl-cyclohexen-1-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [5,5-dimethyl-3-oxo-2-(phenylthio)-1-cyclohexenyl] ester IUPAC Name: (5,5-dimethyl-3-oxo-2-phenylsulfanylcyclohexen-1-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-keto-5,5-dimethyl-2-(phenylthio)cyclohexen-1-yl] ester Formula: C21H22O4S2 MolecularWeight: 402.52698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=O)CC(C2)(C)C)SC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=O)CC(C2)(C)C)SC3=CC=CC=C3

InChI

InChI=1S/C21H22O4S2/c1-15-9-11-17(12-10-15)27(23,24)25-19-14-21(2,3)13-18(22)20(19)26-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3