[(2S,5S)-5-heptyl-1-[2,2,2-tris(fluoranyl)ethanoyl]pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [(2S,5S)-5-heptyl-1-[2,2,2-tris(fluoranyl)ethanoyl]pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate Openeye Name: [(2S,5S)-5-heptyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S,5S)-5-heptyl-1-(2,2,2-trifluoro-1-oxoethyl)-2-pyrrolidinyl]methyl ester IUPAC Name: [(2S,5S)-5-heptyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2S,5S)-5-heptyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl ester Formula: C21H30F3NO4S MolecularWeight: 449.52741

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1CCC(N1C(=O)C(F)(F)F)COS(=O)(=O)C2=CC=C(C=C2)C

Isomeric SMILES

CCCCCCC[C@H]1CC[C@H](N1C(=O)C(F)(F)F)COS(=O)(=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C21H30F3NO4S/c1-3-4-5-6-7-8-17-11-12-18(25(17)20(26)21(22,23)24)15-29-30(27,28)19-13-9-16(2)10-14-19/h9-10,13-14,17-18H,3-8,11-12,15H2,1-2H3/t17-,18-/m0/s1