[(1R,2R,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentyl] 3,5-dinitrobenzoate

Systemtic Name: [(1R,2R,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R,3R)-1,3-dimethyl-2-[(phenylthio)methyl]cyclopentyl] ester IUPAC Name: [(1R,2R,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R,3R)-1,3-dimethyl-2-[(phenylthio)methyl]cyclopentyl] ester Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C1CSC2=CC=CC=C2)(C)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[C@@H]1CC[C@@]([C@@H]1CSC2=CC=CC=C2)(C)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O6S/c1-14-8-9-21(2,19(14)13-30-18-6-4-3-5-7-18)29-20(24)15-10-16(22(25)26)12-17(11-15)23(27)28/h3-7,10-12,14,19H,8-9,13H2,1-2H3/t14-,19-,21-/m1/s1