[1,1,1,3,3,3-hexakis(fluoranyl)-2-phenyl-propan-2-yl] 2,3-dimethoxy-10-methyl-acridin-10-ium-9-carboxylate; tris(fluoranyl)methanesulfonate

Systemtic Name: [1,1,1,3,3,3-hexakis(fluoranyl)-2-phenyl-propan-2-yl] 2,3-dimethoxy-10-methyl-acridin-10-ium-9-carboxylate; tris(fluoranyl)methanesulfonate Openeye Name: trifluoromethanesulfonate; [2,2,2-trifluoro-1-phenyl-1-(trifluoromethyl)ethyl] 2,3-dimethoxy-10-methyl-acridin-10-ium-9-carboxylate CAS Name: 2,3-dimethoxy-10-methyl-9-acridin-10-iumcarboxylic acid (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) ester; trifluoromethanesulfonate IUPAC Name: (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2,3-dimethoxy-10-methylacridin-10-ium-9-carboxylate; trifluoromethanesulfonate Traditional Name: 2,3-dimethoxy-10-methyl-acridin-10-ium-9-carboxylic acid [2,2,2-trifluoro-1-phenyl-1-(trifluoromethyl)ethyl] ester triflate Formula: C27H20F9NO7S MolecularWeight: 673.500829

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C=C(C(=CC2=C(C3=CC=CC=C31)C(=O)OC(C4=CC=CC=C4)(C(F)(F)F)C(F)(F)F)OC)OC.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C2C=C(C(=CC2=C(C3=CC=CC=C31)C(=O)OC(C4=CC=CC=C4)(C(F)(F)F)C(F)(F)F)OC)OC.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C26H20F6NO4.CHF3O3S/c1-33-18-12-8-7-11-16(18)22(17-13-20(35-2)21(36-3)14-19(17)33)23(34)37-24(25(27,28)29,26(30,31)32)15-9-5-4-6-10-15;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1