[(1S,2R)-2-methyl-2-phenylsulfanyl-cycloheptyl] 4-methylbenzenesulfonate

Systemtic Name: [(1S,2R)-2-methyl-2-phenylsulfanyl-cycloheptyl] 4-methylbenzenesulfonate Openeye Name: [(1S,2R)-2-methyl-2-phenylsulfanyl-cycloheptyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1S,2R)-2-methyl-2-(phenylthio)cycloheptyl] ester IUPAC Name: [(1S,2R)-2-methyl-2-phenylsulfanylcycloheptyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2R)-2-methyl-2-(phenylthio)cycloheptyl] ester Formula: C21H26O3S2 MolecularWeight: 390.55934

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCCCCC2(C)SC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CCCCC[C@@]2(C)SC3=CC=CC=C3

InChI

InChI=1S/C21H26O3S2/c1-17-12-14-19(15-13-17)26(22,23)24-20-11-7-4-8-16-21(20,2)25-18-9-5-3-6-10-18/h3,5-6,9-10,12-15,20H,4,7-8,11,16H2,1-2H3/t20-,21+/m0/s1