[4-[(1R)-2-[2-bromanylethanoyl-(phenylmethyl)amino]-1-oxidanyl-ethyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(1R)-2-[2-bromanylethanoyl-(phenylmethyl)amino]-1-oxidanyl-ethyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(1R)-2-[benzyl-(2-bromoacetyl)amino]-1-hydroxy-ethyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(1R)-2-[(2-bromo-1-oxoethyl)-(phenylmethyl)amino]-1-hydroxyethyl]phenyl] ester IUPAC Name: [4-[(1R)-2-[benzyl-(2-bromoacetyl)amino]-1-hydroxyethyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(1R)-2-[benzyl-(2-bromoacetyl)amino]-1-hydroxy-ethyl]phenyl] ester Formula: C24H24BrNO5S MolecularWeight: 518.42006

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C(CN(CC3=CC=CC=C3)C(=O)CBr)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)[C@H](CN(CC3=CC=CC=C3)C(=O)CBr)O

InChI

InChI=1S/C24H24BrNO5S/c1-18-7-13-22(14-8-18)32(29,30)31-21-11-9-20(10-12-21)23(27)17-26(24(28)15-25)16-19-5-3-2-4-6-19/h2-14,23,27H,15-17H2,1H3/t23-/m0/s1