[(1S,2S,3R)-3-[bis(phenylmethyl)amino]-2-oxidanyl-cyclohexyl] 4-methylbenzenesulfonate

Systemtic Name: [(1S,2S,3R)-3-[bis(phenylmethyl)amino]-2-oxidanyl-cyclohexyl] 4-methylbenzenesulfonate Openeye Name: [(1S,2S,3R)-3-(dibenzylamino)-2-hydroxy-cyclohexyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1S,2S,3R)-3-[bis(phenylmethyl)amino]-2-hydroxycyclohexyl] ester IUPAC Name: [(1S,2S,3R)-3-(dibenzylamino)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S,3R)-3-(dibenzylamino)-2-hydroxy-cyclohexyl] ester Formula: C27H31NO4S MolecularWeight: 465.60434

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCCC(C2O)N(CC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CCC[C@H]([C@@H]2O)N(CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C27H31NO4S/c1-21-15-17-24(18-16-21)33(30,31)32-26-14-8-13-25(27(26)29)28(19-22-9-4-2-5-10-22)20-23-11-6-3-7-12-23/h2-7,9-12,15-18,25-27,29H,8,13-14,19-20H2,1H3/t25-,26+,27+/m1/s1