[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] 4-methylbenzenesulfonate Openeye Name: [(3S)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidin-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-pyrrolidinyl] ester IUPAC Name: [(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3S)-1-(2-coumaran-5-ylethyl)pyrrolidin-3-yl] ester Formula: C21H25NO4S MolecularWeight: 387.4925

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(C2)CCC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CCN(C2)CCC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C21H25NO4S/c1-16-2-5-20(6-3-16)27(23,24)26-19-9-12-22(15-19)11-8-17-4-7-21-18(14-17)10-13-25-21/h2-7,14,19H,8-13,15H2,1H3/t19-/m0/s1