[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[4-[(1S)-1-methylpropyl]phenyl]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[4-[(1S)-1-methylpropyl]phenyl]ethyl] ester Formula: C20H21NO7S MolecularWeight: 419.44824

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Descriptors Computed from Structure

Canonical SMILES:

CCC(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@H](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/c1-4-13(2)14-5-7-15(8-6-14)18(22)12-28-20(23)16-9-10-19(29(3,26)27)17(11-16)21(24)25/h5-11,13H,4,12H2,1-3H3/t13-/m0/s1