(4-nitrophenyl) 6-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-5-oxidanylidene-hexanoate; tris(fluoranyl)methanesulfonate

Systemtic Name: (4-nitrophenyl) 6-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-5-oxidanylidene-hexanoate; tris(fluoranyl)methanesulfonate Openeye Name: (4-nitrophenyl) 6-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-5-oxo-hexanoate; trifluoromethanesulfonate CAS Name: 6-[(1,3-dimethyl-2-imidazol-1-iumyl)thio]-5-oxohexanoic acid (4-nitrophenyl) ester; trifluoromethanesulfonate IUPAC Name: (4-nitrophenyl) 6-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-5-oxohexanoate; trifluoromethanesulfonate Traditional Name: 6-[(1,3-dimethylimidazol-1-ium-2-yl)thio]-5-keto-hexanoic acid (4-nitrophenyl) ester triflate Formula: C18H20F3N3O8S2 MolecularWeight: 527.49191

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C[N+](=C1SCC(=O)CCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CN1C=C[N+](=C1SCC(=O)CCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C17H20N3O5S.CHF3O3S/c1-18-10-11-19(2)17(18)26-12-14(21)4-3-5-16(22)25-15-8-6-13(7-9-15)20(23)24;2-1(3,4)8(5,6)7/h6-11H,3-5,12H2,1-2H3;(H,5,6,7)/q+1;/p-1