(3,3-dimethyl-2-oxidanylidene-butyl) 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-(4-methylsulfanyl-3-nitro-benzoyl)benzoate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]-oxomethyl]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate Traditional Name: 2-[4-(methylthio)-3-nitro-benzoyl]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C21H21NO6S MolecularWeight: 415.45954

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H21NO6S/c1-21(2,3)18(23)12-28-20(25)15-8-6-5-7-14(15)19(24)13-9-10-17(29-4)16(11-13)22(26)27/h5-11H,12H2,1-4H3