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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H21NO7S/c1-3-4-5-14-6-8-15(9-7-14)18(22)13-28-20(23)16-10-11-19(29(2,26)27)17(12-16)21(24)25/h6-12H,3-5,13H2,1-2H3