Methyl Benzenesulfonate - ≥98%(GC) , CAS No.80-18-2

CAS: 80-18-2 Cat. No.: M158265 Molecular Weight: 172.2 Beilstein Registry Number: 11(3)36 EC Number: 201-256-8

GRADE & PURITY ≥98%(GC)

Synonyms

BCP22900 | NSC3214 | NSC-3214 | SCHEMBL94530 | PS-10679 | Methyl besylate | J-522589 | EINECS 201-256-8 | Benzenesulfonic acid, methyl ester | methylbenzene sulfonate | CCRIS 9156 | NSC 06624 | METHYL BENZENE SULFONATE | Benzolsulfonsauremethylester | E76

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

application：

Methyl benzenesulfonate is a sulfonate ester which acts as a potential genotoxic impurity in drug substances. Further, it exerts genotoxic effects in bacterial and mammalian cell systems.

Specifications

Synonyms

BCP22900 | NSC3214 | NSC-3214 | SCHEMBL94530 | PS-10679 | Methyl besylate | J-522589 | EINECS 201-256-8 | Benzenesulfonic acid, methyl ester | methylbenzene sulfonate | CCRIS 9156 | NSC 06624 | METHYL BENZENE SULFONATE | Benzolsulfonsauremethylester | E76

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180115
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180115
• Canonical Smiles: COS(=O)(=O)C1=CC=CC=C1
• IUPAC Name: methyl benzenesulfonate
• InChIKey: CZXGXYBOQYQXQD-UHFFFAOYSA-N
• INCHI: 1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
• Isomeric SMILES: COS(=O)(=O)C1=CC=CC=C1
• RTECS: DB7151000
• UN Number: 3265
• Packing Group: II
• Molecular Weight: 172.2
• Beilstein: 11(3)36
• Reaxy-Rn: 908448
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908448&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: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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: Miscible with chloroform, methanol, ethanol and ether. Immiscible with water
• Sensitivity: Moisture sensitive
• Refractive Index: 1.5160 to 1.5180
• Flash Point(°F): 143°C
• Flash Point(°C): 143°C
• Boil Point(°C): 280°C
• Melt Point(°C): -4 °C
• Molecular Weight: 172.200 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 172.019 Da
• Monoisotopic Mass: 172.019 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• 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]