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

Systemtic Name: (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl 4-bromanylbenzoate; tris(fluoranyl)methanesulfonate Openeye Name: (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl 4-bromobenzoate; trifluoromethanesulfonate CAS Name: 4-bromobenzoic acid (2-cyano-1-methyl-4-pyridin-1-iumyl)methyl ester; trifluoromethanesulfonate IUPAC Name: (2-cyano-1-methylpyridin-1-ium-4-yl)methyl 4-bromobenzoate; trifluoromethanesulfonate Traditional Name: 4-bromobenzoic acid (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl ester triflate Formula: C16H12BrF3N2O5S MolecularWeight: 481.24109

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H12BrN2O2.CHF3O3S/c1-18-7-6-11(8-14(18)9-17)10-20-15(19)12-2-4-13(16)5-3-12;2-1(3,4)8(5,6)7/h2-8H,10H2,1H3;(H,5,6,7)/q+1;/p-1