[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 4-(trifluoromethylsulfanyl)benzoate

Systemtic Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 4-(trifluoromethylsulfanyl)benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 4-(trifluoromethylsulfanyl)benzoate CAS Name: 4-(trifluoromethylthio)benzoic acid [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(trifluoromethylsulfanyl)benzoate Traditional Name: 4-(trifluoromethylthio)benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C20H18F3NO3S MolecularWeight: 409.42203

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC=C(C=C3)SC(F)(F)F

Isomeric SMILES

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC=C(C=C3)SC(F)(F)F

InChI

InChI=1S/C20H18F3NO3S/c1-13(18(25)24-11-10-14-4-2-3-5-16(14)12-24)27-19(26)15-6-8-17(9-7-15)28-20(21,22)23/h2-9,13H,10-12H2,1H3