(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl benzoate; tris(fluoranyl)methanesulfonate

Systemtic Name: (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl benzoate; tris(fluoranyl)methanesulfonate Openeye Name: (2-methylsulfanyl-4,5-dihydrooxazol-3-ium-4-yl)methyl benzoate; trifluoromethanesulfonate CAS Name: benzoic acid [2-(methylthio)-4,5-dihydrooxazol-3-ium-4-yl]methyl ester; trifluoromethanesulfonate IUPAC Name: (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl benzoate; trifluoromethanesulfonate Traditional Name: benzoic acid [2-(methylthio)-2-oxazolin-3-ium-4-yl]methyl ester triflate Formula: C13H14F3NO6S2 MolecularWeight: 401.37857

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=[NH+]C(CO1)COC(=O)C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CSC1=[NH+]C(CO1)COC(=O)C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C12H13NO3S.CHF3O3S/c1-17-12-13-10(8-16-12)7-15-11(14)9-5-3-2-4-6-9;2-1(3,4)8(5,6)7/h2-6,10H,7-8H2,1H3;(H,5,6,7)