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

Systemtic Name: [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R,5S)-5-methyl-2-[4-(methylthio)phenoxy]cyclohexyl] ester IUPAC Name: [(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R,5S)-5-methyl-2-[4-(methylthio)phenoxy]cyclohexyl] ester Formula: C21H22N2O7S MolecularWeight: 446.47358

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=CC=C(C=C3)SC

Isomeric SMILES

C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=CC=C(C=C3)SC

InChI

InChI=1S/C21H22N2O7S/c1-13-3-8-19(29-17-4-6-18(31-2)7-5-17)20(9-13)30-21(24)14-10-15(22(25)26)12-16(11-14)23(27)28/h4-7,10-13,19-20H,3,8-9H2,1-2H3/t13-,19+,20+/m0/s1