(3,3-dimethyl-2-oxidanylidene-butyl) 5-nitro-2-phenylsulfanyl-benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 5-nitro-2-phenylsulfanyl-benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 5-nitro-2-phenylsulfanyl-benzoate CAS Name: 5-nitro-2-(phenylthio)benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 5-nitro-2-phenylsulfanylbenzoate Traditional Name: 5-nitro-2-(phenylthio)benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C19H19NO5S MolecularWeight: 373.42286

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=CC=C2

InChI

InChI=1S/C19H19NO5S/c1-19(2,3)17(21)12-25-18(22)15-11-13(20(23)24)9-10-16(15)26-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3