[(1R,2R)-2-(4-dimethylaminophenyl)sulfanylcyclohexyl] 3,5-dinitrobenzoate

Systemtic Name: [(1R,2R)-2-(4-dimethylaminophenyl)sulfanylcyclohexyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R)-2-(4-dimethylaminophenyl)sulfanylcyclohexyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R)-2-[(4-dimethylaminophenyl)thio]cyclohexyl] ester IUPAC Name: [(1R,2R)-2-(4-dimethylaminophenyl)sulfanylcyclohexyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R)-2-[(4-dimethylaminophenyl)thio]cyclohexyl] ester Formula: C21H23N3O6S MolecularWeight: 445.48882

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=C(C=C1)SC2CCCCC2OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=CC=C(C=C1)S[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6S/c1-22(2)15-7-9-18(10-8-15)31-20-6-4-3-5-19(20)30-21(25)14-11-16(23(26)27)13-17(12-14)24(28)29/h7-13,19-20H,3-6H2,1-2H3/t19-,20-/m1/s1