(3,3-dimethyl-2-oxidanylidene-butyl) 2-[2-[(4-nitrophenyl)amino]-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-[2-[(4-nitrophenyl)amino]-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-[2-(4-nitroanilino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(4-nitroanilino)-2-oxoethyl]thio]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-keto-2-(4-nitroanilino)ethyl]thio]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SCC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SCC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O6S/c1-21(2,3)18(24)12-29-20(26)16-6-4-5-7-17(16)30-13-19(25)22-14-8-10-15(11-9-14)23(27)28/h4-11H,12-13H2,1-3H3,(H,22,25)