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

CAS: 80-40-0 Cat. No.: E105986 Peso molecular: 200.25 Beilstein Registry Number: 611213 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged, Desiccated, Cool

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504751144
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751144
• Sonrisas canónicas: 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
• Isómeros SMILES: CCOS(=O)(=O)C1=CC=C(C=C1)C
• WGK Alemania: 3
• RTECS: XT6825000
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Sensibilidad: Moisture sensitive
• Punto de congelación (°C): 30 °C
• Índice de refracción: 1.511
• Punto de inflamación (°F): 316.4 °F
• Punto de inflamación (°C): 157℃
• Punto de ebullición (°C): 158-162°C
• Punto de fusión (°C): 32-33°C
• Peso molecular: 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

Referencias

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]