[(1R,2R,4S)-2-(4-dimethylaminophenyl)sulfanyl-4-methyl-cyclohexyl] 3,5-dinitrobenzoate

Systemtic Name: [(1R,2R,4S)-2-(4-dimethylaminophenyl)sulfanyl-4-methyl-cyclohexyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R,4S)-2-(4-dimethylaminophenyl)sulfanyl-4-methyl-cyclohexyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R,4S)-2-[(4-dimethylaminophenyl)thio]-4-methylcyclohexyl] ester IUPAC Name: [(1R,2R,4S)-2-(4-dimethylaminophenyl)sulfanyl-4-methylcyclohexyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R,4S)-2-[(4-dimethylaminophenyl)thio]-4-methyl-cyclohexyl] ester Formula: C22H25N3O6S MolecularWeight: 459.5154

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)SC2=CC=C(C=C2)N(C)C)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CC[C@H]([C@@H](C1)SC2=CC=C(C=C2)N(C)C)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O6S/c1-14-4-9-20(21(10-14)32-19-7-5-16(6-8-19)23(2)3)31-22(26)15-11-17(24(27)28)13-18(12-15)25(29)30/h5-8,11-14,20-21H,4,9-10H2,1-3H3/t14-,20+,21+/m0/s1