2-Chloro-1-methylpyridinium 4-methylbenzenesulfonate (1:1)

C₁₃H₁₄ClNO₃SCAS 7403-46-5299.77 g/mol

Open in Covalent MOL file

Aryl halide Sulfonic acid

Properties

Molecular formula: C₁₃H₁₄ClNO₃S
Molar mass: 299.77 g/mol
Exact mass: 299.0383 Da
logP: 2.06Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

7403-46-5

SMILES

C[n+]1ccccc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1

InChIKey

KWNGIKVZXFFZNN-UHFFFAOYSA-M

InChI

InChI=1S/C7H8O3S.C6H7ClN/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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Pyridinium, 2-chloro-1-methyl-, 4-methylbenzenesulfonate (1:1)
Pyridinium, 2-chloro-1-methyl-, p-toluenesulfonate
Pyridinium, 2-chloro-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)
NSC 34626
2-Chloro-1-methylpyridinium p-Toluenesulfonate

Work with 2-Chloro-1-methylpyridinium 4-methylbenzenesulfonate (1:1)

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-Fluoro-1-methylpyridinium P-toluenesulfonate58086-67-268 % similar Sodium 4-methylbenzenesulfonate12068-03-054 % similar Sodium P-toluenesulfonate657-84-154 % similar Silver tosylate16836-95-653 % similar Ferric P-toluenesulfonate77214-82-553 % similar 2-Chloro-1-methylpyridinium iodide14338-32-050 % similar Zinc P-toluenesulfonate hydrate123334-05-449 % similar Tetraethylammonium P-toluenesulfonate733-44-847 % similar

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

Elsewhere

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