[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-methyl-5-methylsulfonyl-benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-methyl-5-methylsulfonyl-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-methyl-5-methylsulfonyl-benzoate CAS Name: 2-methyl-5-methylsulfonylbenzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate Traditional Name: 5-mesyl-2-methyl-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C20H21NO5S MolecularWeight: 387.44944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)N2CCC3=CC=CC=C3C2

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C20H21NO5S/c1-14-7-8-17(27(2,24)25)11-18(14)20(23)26-13-19(22)21-10-9-15-5-3-4-6-16(15)12-21/h3-8,11H,9-10,12-13H2,1-2H3