[2-(2,5-diethylphenyl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-(2,5-diethylphenyl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(2,5-diethylphenyl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(2,5-diethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-diethylphenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2,5-diethylphenyl)-2-keto-ethyl] ester Formula: C20H21NO7S MolecularWeight: 419.44824

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(C=C1)CC)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC(=C(C=C1)CC)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

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