Choline p-toluenesulfonate salt - ≥98% , CAS No.55357-38-5

CAS: 55357-38-5 Cat. No.: C331896 Molecular Weight: 275.37 EC Number: 611-261-0

GRADE & PURITY ≥98%

Synonyms

AMY13769 | Choline Toluenesulfonate | BS-17581 | (2-Hydroxyethyl)trimethylammonium toluene-4-sulphonate | Choline tosylate | Choline p-toluenesulfonate salt, ~99% | 2-Hydroxy-N,N,N-trimethylethan-1-aminium 4-methylbenzenesulfonate | 2-hydroxyethyl(trimeth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A useful intermediate as well as a choline acetyltransferase (CHAT) substrate. May be used with organic solvents.

Specifications

Synonyms

AMY13769 | Choline Toluenesulfonate | BS-17581 | (2-Hydroxyethyl)trimethylammonium toluene-4-sulphonate | Choline tosylate | Choline p-toluenesulfonate salt, ~99% | 2-Hydroxy-N, N, N-trimethylethan-1-aminium 4-methylbenzenesulfonate | 2-hydroxyethyl(trimeth

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196936
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196936
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCO
• IUPAC Name: 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
• InChIKey: DVGVMQVOCJNXNJ-UHFFFAOYSA-M
• 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
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCO
• Molecular Weight: 275.37
• Reaxy-Rn: 3802512
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3802512&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Cholines Tetraalkylammonium salts Sulfonyls Organosulfonic acids 1,2-aminoalcohols Primary alcohols Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Choline - Toluene - Tetraalkylammonium salt - Quaternary ammonium salt - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - 1,2-aminoalcohol - Alkanolamine - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 275.370 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 275.119 Da
• Monoisotopic Mass: 275.119 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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