Choline p-toluenesulfonate

C12H21NO4SCAS 55357-38-5275.36 g/mol

Open in Covalent MOL file
N+OHSOOO−
AlcoholQuaternary ammoniumSulfonic 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 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

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 Choline62-49-7Cation Choline chloride67-48-1Salt Choline hydroxide123-41-1Salt Sodium p-toluenesulfonate657-84-1Salt Choline bitartrate87-67-2Salt Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt Oxtriphylline4499-40-5Salt Trump IR134127-48-3Salt

Similar compounds

2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-046 % similar 2-(2-(2-(2-Hydroxyethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate77544-60-640 % similar 2-(2-(2-Hydroxyethoxy)ethoxy)ethyl 4-methylbenzenesulfonate77544-68-440 % similar Sodium 4-hydroxybenzenesulfonate825-90-139 % similar Zinc phenolsulfonate127-82-238 % similar Potassium p-hydroxybenzenesulfonate30145-40-538 % similar Sodium P-phenolsulfonate dihydrate10580-19-536 % similar Sodium xylenesulfonate1300-72-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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