[3-[(4-methoxyphenyl)methylsulfanyl]-3-pyrrolidin-2-yl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[(4-methoxyphenyl)methylsulfanyl]-3-pyrrolidin-2-yl-propyl] 4-methylbenzenesulfonate Openeye Name: [3-[(4-methoxyphenyl)methylsulfanyl]-3-pyrrolidin-2-yl-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[(4-methoxyphenyl)methylthio]-3-(2-pyrrolidinyl)propyl] ester IUPAC Name: [3-[(4-methoxyphenyl)methylsulfanyl]-3-pyrrolidin-2-ylpropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(p-anisylthio)-3-pyrrolidin-2-yl-propyl] ester Formula: C22H29NO4S2 MolecularWeight: 435.59996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC(C2CCCN2)SCC3=CC=C(C=C3)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC(C2CCCN2)SCC3=CC=C(C=C3)OC

InChI

InChI=1S/C22H29NO4S2/c1-17-5-11-20(12-6-17)29(24,25)27-15-13-22(21-4-3-14-23-21)28-16-18-7-9-19(26-2)10-8-18/h5-12,21-23H,3-4,13-16H2,1-2H3