[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

Systemtic Name: [2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate Openeye Name: [2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl] 2-[[(2R)-tetrahydrofuran-2-yl]methylsulfanyl]benzoate CAS Name: 2-[[(2R)-2-oxolanyl]methylthio]benzoic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate Traditional Name: 2-[[(2R)-tetrahydrofuran-2-yl]methylthio]benzoic acid [2-keto-2-(4-methyl-3-nitro-phenyl)ethyl] ester Formula: C21H21NO6S MolecularWeight: 415.45954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2SCC3CCCO3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2SC[C@H]3CCCO3)[N+](=O)[O-]

InChI

InChI=1S/C21H21NO6S/c1-14-8-9-15(11-18(14)22(25)26)19(23)12-28-21(24)17-6-2-3-7-20(17)29-13-16-5-4-10-27-16/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3/t16-/m1/s1