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

Systemtic Name: [(1R,2R,3S)-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R,3S)-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R,3S)-3-methyl-2-[(phenylthio)methyl]cyclopentyl] ester IUPAC Name: [(1R,2R,3S)-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R,3S)-3-methyl-2-[(phenylthio)methyl]cyclopentyl] ester Formula: C20H20N2O6S MolecularWeight: 416.4476

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N2O6S/c1-13-7-8-19(18(13)12-29-17-5-3-2-4-6-17)28-20(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-6,9-11,13,18-19H,7-8,12H2,1H3/t13-,18+,19+/m0/s1