Ethyl p-toluenesulfonate - ≥98% , CAS No.80-40-0

CAS: 80-40-0 Cat. No.: E105986 Molecular Weight: 200.25 Beilstein Registry Number: 611213 EC Number: 201-276-7

GRADE & PURITY ≥98%

Synonyms

ethyl p-toluensulfonate | p-Toluolsulfonsaeure aethyl ester | ETHYL P-METHYLBENZENESULFONATE | Ethyl toluene-4-sulfonate | H11959 | p-Toluolsulfonsaeure aethyl ester [German] | ethyl-p-toluene sulphonate | A839902 | ethyl p-toluene sulfonate | Ethyl p-tol

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

Ethyl p-toluenesulfonate was used in a study to develop a fast and accurate method for determination of residues of some common alkylating agents employed in drug synthesis by in situ derivatization–headspace–gas chromatography–mass spectrometry. Ethyl p-toluenesulfonate was used to develop an extraction method for methyl and ethyl esters of various sulfonic acids in active pharmaceutical ingredients using solid-phase microextraction coupled to GC/MS in the selected ion monitoring mode.

Specifications

Synonyms

ethyl p-toluensulfonate | p-Toluolsulfonsaeure aethyl ester | ETHYL P-METHYLBENZENESULFONATE | Ethyl toluene-4-sulfonate | H11959 | p-Toluolsulfonsaeure aethyl ester [German] | ethyl-p-toluene sulphonate | A839902 | ethyl p-toluene sulfonate | Ethyl p-tol

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751144
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751144
• Canonical Smiles: CCOS(=O)(=O)C1=CC=C(C=C1)C
• IUPAC Name: ethyl 4-methylbenzenesulfonate
• InChIKey: VRZVPALEJCLXPR-UHFFFAOYSA-N
• INCHI: 1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• Isomeric SMILES: CCOS(=O)(=O)C1=CC=C(C=C1)C
• WGK Germany: 3
• RTECS: XT6825000
• Molecular Weight: 200.25
• Beilstein: 611213
• Reaxy-Rn: 611213
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=611213&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: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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

• Solubility: Insoluble in water.
• Sensitivity: Moisture sensitive
• Freezing Point(°C): 30 °C
• Refractive Index: 1.511
• Flash Point(°F): 316.4 °F
• Flash Point(°C): 157℃
• Boil Point(°C): 158-162°C
• Melt Point(°C): 32-33°C
• Molecular Weight: 200.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.051 Da
• Monoisotopic Mass: 200.051 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 232.000
• 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: 1

References

1. Wen Zhou, Fucheng Zhu, Yuanlin Li, Chen Liu, Jie Xu, Houmei Liu.  (2025)  Developing a solid-phase extraction method based on a novel polymer-silica composite for analysis of sulfonate genotoxic impurities in drugs.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113182]