(3,3-dimethyl-2-oxidanylidene-butyl) 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-chlorophenyl)thio]-3-nitrobenzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate Traditional Name: 4-[(4-chlorophenyl)thio]-3-nitro-benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C19H18ClNO5S MolecularWeight: 407.86792

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H18ClNO5S/c1-19(2,3)17(22)11-26-18(23)12-4-9-16(15(10-12)21(24)25)27-14-7-5-13(20)6-8-14/h4-10H,11H2,1-3H3