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

C13H14ClNO3SCAS 7403-46-5299.77 g/mol

Open in Covalent MOL file
N+ClSOOO−
Aryl halideSulfonic 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 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Sodium p-toluenesulfonate657-84-1Salt Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt Trump IR134127-48-3Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt

Similar compounds

4-Formyl-1-methylpyridinium benzenesulphonate82228-89-539 % similar Sodium benzenesulfonate515-42-439 % similar Potassium p-chlorobenzenesulfonate78135-07-639 % similar Sodium 4-hydroxybenzenesulfonate825-90-136 % similar Sodium diphenylamine-4-sulfonate6152-67-636 % similar Zinc phenolsulfonate127-82-236 % similar Potassium p-hydroxybenzenesulfonate30145-40-536 % similar Barium diphenylamine-4-sulfonate6211-24-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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