[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 4-chloranylbenzoate

Systemtic Name: [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 4-chloranylbenzoate Openeye Name: [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxo-cyclohexen-1-yl] 4-chlorobenzoate CAS Name: 4-chlorobenzoic acid [5,5-dimethyl-2-[(2-nitrophenyl)thio]-3-oxo-1-cyclohexenyl] ester IUPAC Name: [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-chlorobenzoate Traditional Name: 4-chlorobenzoic acid [3-keto-5,5-dimethyl-2-[(2-nitrophenyl)thio]cyclohexen-1-yl] ester Formula: C21H18ClNO5S MolecularWeight: 431.88932

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=C(C(=O)C1)SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Cl)C

Isomeric SMILES

CC1(CC(=C(C(=O)C1)SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C21H18ClNO5S/c1-21(2)11-16(24)19(29-18-6-4-3-5-15(18)23(26)27)17(12-21)28-20(25)13-7-9-14(22)10-8-13/h3-10H,11-12H2,1-2H3