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

Systemtic Name: [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 4-bromanylbenzoate Openeye Name: [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxo-cyclohexen-1-yl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [5,5-dimethyl-2-[(4-nitrophenyl)thio]-3-oxo-1-cyclohexenyl] ester IUPAC Name: [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [3-keto-5,5-dimethyl-2-[(4-nitrophenyl)thio]cyclohexen-1-yl] ester Formula: C21H18BrNO5S MolecularWeight: 476.34032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18BrNO5S/c1-21(2)11-17(24)19(29-16-9-7-15(8-10-16)23(26)27)18(12-21)28-20(25)13-3-5-14(22)6-4-13/h3-10H,11-12H2,1-2H3