[2-(2-methylsulfanylphenyl)cycloheptyl] 4-methylbenzenesulfonate

Systemtic Name: [2-(2-methylsulfanylphenyl)cycloheptyl] 4-methylbenzenesulfonate Openeye Name: [2-(2-methylsulfanylphenyl)cycloheptyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[2-(methylthio)phenyl]cycloheptyl] ester IUPAC Name: [2-(2-methylsulfanylphenyl)cycloheptyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[2-(methylthio)phenyl]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)OC2CCCCCC2C3=CC=CC=C3SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCCCCC2C3=CC=CC=C3SC

InChI

InChI=1S/C21H26O3S2/c1-16-12-14-17(15-13-16)26(22,23)24-20-10-5-3-4-8-18(20)19-9-6-7-11-21(19)25-2/h6-7,9,11-15,18,20H,3-5,8,10H2,1-2H3