3-methyl-2-(2-phenylethynyl)-1,3-benzothiazol-3-ium; tris(fluoranyl)methanesulfonate

Systemtic Name: 3-methyl-2-(2-phenylethynyl)-1,3-benzothiazol-3-ium; tris(fluoranyl)methanesulfonate Openeye Name: 3-methyl-2-(2-phenylethynyl)-1,3-benzothiazol-3-ium; trifluoromethanesulfonate CAS Name: 3-methyl-2-(2-phenylethynyl)-1,3-benzothiazol-3-ium; trifluoromethanesulfonate IUPAC Name: 3-methyl-2-(2-phenylethynyl)-1,3-benzothiazol-3-ium; trifluoromethanesulfonate Traditional Name: 3-methyl-2-(2-phenylethynyl)-1,3-benzothiazol-3-ium triflate Formula: C17H12F3NO3S2 MolecularWeight: 399.40729

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=CC=CC=C21)C#CC3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(SC2=CC=CC=C21)C#CC3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C16H12NS.CHF3O3S/c1-17-14-9-5-6-10-15(14)18-16(17)12-11-13-7-3-2-4-8-13;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1