(2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl 2-phenylethanoate; tris(fluoranyl)methanesulfonate

Systemtic Name: (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl 2-phenylethanoate; tris(fluoranyl)methanesulfonate Openeye Name: (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl 2-phenylacetate; trifluoromethanesulfonate CAS Name: 2-phenylacetic acid (2-cyano-1-methyl-4-pyridin-1-iumyl)methyl ester; trifluoromethanesulfonate IUPAC Name: (2-cyano-1-methylpyridin-1-ium-4-yl)methyl 2-phenylacetate; trifluoromethanesulfonate Traditional Name: 2-phenylacetic acid (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl ester triflate Formula: C17H15F3N2O5S MolecularWeight: 416.37161

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C=C(C=C1)COC(=O)CC2=CC=CC=C2)C#N.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(C=C(C=C1)COC(=O)CC2=CC=CC=C2)C#N.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C16H15N2O2.CHF3O3S/c1-18-8-7-14(9-15(18)11-17)12-20-16(19)10-13-5-3-2-4-6-13;2-1(3,4)8(5,6)7/h2-9H,10,12H2,1H3;(H,5,6,7)/q+1;/p-1