chempirical

2-Fluoro-1-methylpyridinium P-toluenesulfonate

C13H14FNO3SCAS 58086-67-2283.32 g/mol

Open in Covalent MOL file
N+FSOOO−
Aryl halideSulfonic acid

Properties

Molecular formula
C13H14FNO3S
Molar mass
283.32 g/mol
Exact mass
283.0678 Da
Melting point
130–134 °C
logP
1.55Crippen estimate
Polar surface area
61.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
58086-67-2
SMILES
C[n+]1ccccc1F.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey
HQWDKLAIDBOLFE-UHFFFAOYSA-M
InChI
InChI=1S/C7H8O3S.C6H7FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1

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Names and synonyms

6 names
  • Pyridinium, 2-fluoro-1-methyl-, 4-methylbenzenesulfonate (1:1)
  • Pyridinium, 2-fluoro-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)
  • 2-Fluoro-1-methylpyridinium tosylate
  • 2-Fluoro-N-methylpyridinium tosylate
  • 1-Methyl-2-fluoropyridinium tosylate
  • 2-Fluoro-1-methylpyridinium toluene-4-sulfonate

Work with 2-Fluoro-1-methylpyridinium P-toluenesulfonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Chloro-1-methylpyridinium 4-methylbenzenesulfonate (1:1)7403-46-568 % similar Sodium 4-methylbenzenesulfonate12068-03-054 % similar Sodium P-toluenesulfonate657-84-154 % similar Silver tosylate16836-95-653 % similar Ferric P-toluenesulfonate77214-82-553 % similar Zinc P-toluenesulfonate hydrate123334-05-449 % similar Tetraethylammonium P-toluenesulfonate733-44-847 % similar Choline p-toluenesulfonate55357-38-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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