methyl 4-[5-(aminomethyl)-1-[2,2,2-tris(fluoranyl)ethylsulfonyl]-2H-pyridin-1-ium-1-yl]benzoate

Systemtic Name: methyl 4-[5-(aminomethyl)-1-[2,2,2-tris(fluoranyl)ethylsulfonyl]-2H-pyridin-1-ium-1-yl]benzoate Openeye Name: methyl 4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]benzoate CAS Name: 4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]benzoate Traditional Name: 4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]benzoic acid methyl ester Formula: C16H18F3N2O4S+ MolecularWeight: 391.38533

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)[N+]2(CC=CC(=C2)CN)S(=O)(=O)CC(F)(F)F

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)[N+]2(CC=CC(=C2)CN)S(=O)(=O)CC(F)(F)F

InChI

InChI=1S/C16H18F3N2O4S/c1-25-15(22)13-4-6-14(7-5-13)21(8-2-3-12(9-20)10-21)26(23,24)11-16(17,18)19/h2-7,10H,8-9,11,20H2,1H3/q+1