[3-(8-bromanyl-1-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-yl)phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(8-bromanyl-1-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-yl)phenyl] 4-methylbenzenesulfonate Openeye Name: [3-(8-bromo-1-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-yl)phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(8-bromo-1-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-yl)phenyl] ester IUPAC Name: [3-(8-bromo-1-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-yl)phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(8-bromo-1-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-yl)phenyl] ester Formula: C24H24BrNO4S MolecularWeight: 502.42066

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2=C(CN(CCO1)C3=CC(=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)C)C=C(C=C2)Br

Isomeric SMILES

CC1C2=C(CN(CCO1)C3=CC(=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)C)C=C(C=C2)Br

InChI

InChI=1S/C24H24BrNO4S/c1-17-6-9-23(10-7-17)31(27,28)30-22-5-3-4-21(15-22)26-12-13-29-18(2)24-11-8-20(25)14-19(24)16-26/h3-11,14-15,18H,12-13,16H2,1-2H3