[(3S,4R)-2,2-dimethyl-3-oxidanyl-4-phenyl-4-phenylsulfanyl-butyl] 3,5-dinitrobenzoate

Systemtic Name: [(3S,4R)-2,2-dimethyl-3-oxidanyl-4-phenyl-4-phenylsulfanyl-butyl] 3,5-dinitrobenzoate Openeye Name: [(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenyl-4-phenylsulfanyl-butyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenyl-4-(phenylthio)butyl] ester IUPAC Name: [(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenyl-4-phenylsulfanylbutyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenyl-4-(phenylthio)butyl] ester Formula: C25H24N2O7S MolecularWeight: 496.53226

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])C(C(C2=CC=CC=C2)SC3=CC=CC=C3)O

Isomeric SMILES

CC(C)(COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])[C@@H]([C@@H](C2=CC=CC=C2)SC3=CC=CC=C3)O

InChI

InChI=1S/C25H24N2O7S/c1-25(2,16-34-24(29)18-13-19(26(30)31)15-20(14-18)27(32)33)23(28)22(17-9-5-3-6-10-17)35-21-11-7-4-8-12-21/h3-15,22-23,28H,16H2,1-2H3/t22-,23-/m1/s1