[2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl ester IUPAC Name: [2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl ester Formula: C23H22N2O5S MolecularWeight: 438.49618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CC3=CC=CC=C3CN2C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CC3=CC=CC=C3CN2C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C23H22N2O5S/c1-17-6-12-23(13-7-17)31(28,29)30-16-22-14-18-4-2-3-5-19(18)15-24(22)20-8-10-21(11-9-20)25(26)27/h2-13,22H,14-16H2,1H3