Choline p-toluenesulfonate

C₁₂H₂₁NO₄SCAS 55357-38-5275.36 g/mol

Open in Covalent MOL file

Alcohol Quaternary ammonium Sulfonic acid

Properties

Molecular formula: C₁₂H₂₁NO₄S
Molar mass: 275.36 g/mol
Exact mass: 275.1191 Da
Melting point: 107–108 °C
logP: 0.58Crippen estimate
Polar surface area: 77.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Identifiers

CAS number

55357-38-5

SMILES

C[N+](C)(C)CCO.Cc1ccc(S(=O)(=O)[O-])cc1

InChIKey

DVGVMQVOCJNXNJ-UHFFFAOYSA-M

InChI

InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1

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

Names and synonyms

4 names

Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 4-methylbenzenesulfonate (1:1)
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)
Choline toluenesulfonate
Choline tosylate

Work with Choline 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

Sodium 4-methylbenzenesulfonate12068-03-058 % similar Sodium P-toluenesulfonate657-84-158 % similar Tetraethylammonium P-toluenesulfonate733-44-857 % similar Silver tosylate16836-95-657 % similar Ferric P-toluenesulfonate77214-82-557 % similar Zinc P-toluenesulfonate hydrate123334-05-453 % similar 2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-046 % similar 2-Fluoro-1-methylpyridinium P-toluenesulfonate58086-67-242 % similar

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

Elsewhere

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