[1-[(4-methylphenyl)sulfonylmethyl]pyridin-1-ium-4-yl]-phenyl-methanone; tris(fluoranyl)methanesulfonate

Systemtic Name: [1-[(4-methylphenyl)sulfonylmethyl]pyridin-1-ium-4-yl]-phenyl-methanone; tris(fluoranyl)methanesulfonate Openeye Name: phenyl-[1-(p-tolylsulfonylmethyl)pyridin-1-ium-4-yl]methanone; trifluoromethanesulfonate CAS Name: [1-[(4-methylphenyl)sulfonylmethyl]-4-pyridin-1-iumyl]-phenylmethanone; trifluoromethanesulfonate IUPAC Name: [1-[(4-methylphenyl)sulfonylmethyl]pyridin-1-ium-4-yl]-phenylmethanone; trifluoromethanesulfonate Traditional Name: phenyl-[1-(tosylmethyl)pyridin-1-ium-4-yl]methanone triflate Formula: C21H18F3NO6S2 MolecularWeight: 501.49593

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C[N+]2=CC=C(C=C2)C(=O)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C[N+]2=CC=C(C=C2)C(=O)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C20H18NO3S.CHF3O3S/c1-16-7-9-19(10-8-16)25(23,24)15-21-13-11-18(12-14-21)20(22)17-5-3-2-4-6-17;2-1(3,4)8(5,6)7/h2-14H,15H2,1H3;(H,5,6,7)/q+1;/p-1