[(2S)-1-(2,5-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-(2,5-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [(1S)-2-(2,5-dimethylphenyl)-1-methyl-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [(1S)-2-(2,5-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C19H19NO7S MolecularWeight: 405.42166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C19H19NO7S/c1-11-5-6-12(2)15(9-11)18(21)13(3)27-19(22)14-7-8-17(28(4,25)26)16(10-14)20(23)24/h5-10,13H,1-4H3/t13-/m0/s1