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

Systemtic Name: [(1R,2R)-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R)-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R)-2-[4-(methylthio)phenoxy]cyclohexyl] ester IUPAC Name: [(1R,2R)-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R)-2-[4-(methylthio)phenoxy]cyclohexyl] ester Formula: C20H20N2O7S MolecularWeight: 432.447

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)OC2CCCCC2OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=C(C=C1)O[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O7S/c1-30-17-8-6-16(7-9-17)28-18-4-2-3-5-19(18)29-20(23)13-10-14(21(24)25)12-15(11-13)22(26)27/h6-12,18-19H,2-5H2,1H3/t18-,19-/m1/s1