[2-(4-tert-butylphenyl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-(4-tert-butylphenyl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(4-tert-butylphenyl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(4-tert-butylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-tert-butylphenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(4-tert-butylphenyl)-2-keto-ethyl] ester Formula: C20H21NO7S MolecularWeight: 419.44824

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21NO7S/c1-20(2,3)15-8-5-13(6-9-15)17(22)12-28-19(23)14-7-10-18(29(4,26)27)16(11-14)21(24)25/h5-11H,12H2,1-4H3