2-phenylsulfanyl-3-piperidin-1-ium-1-yl-propanoic acid; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 2-phenylsulfanyl-3-piperidin-1-ium-1-yl-propanoic acid; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 2-phenylsulfanyl-3-piperidin-1-ium-1-yl-propanoic acid; 2,2,2-trifluoroacetate CAS Name: 2-(phenylthio)-3-(1-piperidin-1-iumyl)propanoic acid; 2,2,2-trifluoroacetate IUPAC Name: 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid; 2,2,2-trifluoroacetate Traditional Name: 2-(phenylthio)-3-piperidin-1-ium-1-yl-propionic acid; 2,2,2-trifluoroacetate Formula: C16H20F3NO4S MolecularWeight: 379.39451

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC(C(=O)O)SC2=CC=CC=C2.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

C1CC[NH+](CC1)CC(C(=O)O)SC2=CC=CC=C2.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C14H19NO2S.C2HF3O2/c16-14(17)13(11-15-9-5-2-6-10-15)18-12-7-3-1-4-8-12;3-2(4,5)1(6)7/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17);(H,6,7)