5-methoxy-2-(1-methylpyrimidin-1-ium-5-yl)-1,3-benzoxazole; tris(fluoranyl)methanesulfonate

Systemtic Name: 5-methoxy-2-(1-methylpyrimidin-1-ium-5-yl)-1,3-benzoxazole; tris(fluoranyl)methanesulfonate Openeye Name: 5-methoxy-2-(1-methylpyrimidin-1-ium-5-yl)-1,3-benzoxazole; trifluoromethanesulfonate CAS Name: 5-methoxy-2-(1-methyl-5-pyrimidin-1-iumyl)-1,3-benzoxazole; trifluoromethanesulfonate IUPAC Name: 5-methoxy-2-(1-methylpyrimidin-1-ium-5-yl)-1,3-benzoxazole; trifluoromethanesulfonate Traditional Name: 5-methoxy-2-(1-methylpyrimidin-1-ium-5-yl)-1,3-benzoxazole triflate Formula: C14H12F3N3O5S MolecularWeight: 391.32239

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC(=CN=C1)C2=NC3=C(O2)C=CC(=C3)OC.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CC(=CN=C1)C2=NC3=C(O2)C=CC(=C3)OC.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C13H12N3O2.CHF3O3S/c1-16-7-9(6-14-8-16)13-15-11-5-10(17-2)3-4-12(11)18-13;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)/q+1;/p-1