Ethyl Benzenesulfonate - ≥97%(GC) , CAS No.515-46-8

CAS: 515-46-8 Cat. No.: E133864 Molecular Weight: 186.23 Beilstein Registry Number: 11(3)36 EC Number: 208-200-1

GRADE & PURITY ≥97%(GC)

Synonyms

SY053068 | NSC3217 | STL280533 | 09424QHU6Q | DTXSID7075428 | BENZENESULFONIC ACID ETHYL ESTER [MI] | FT-0622646 | ethoxysulfonylbenzene | Ethyl benzensulfonate | Benzenesulfonic acid, ethyl ester | BENZENESULFONICACIDETHYLESTER | ETHYL BENZENESULFONATE |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SY053068 | NSC3217 | STL280533 | 09424QHU6Q | DTXSID7075428 | BENZENESULFONIC ACID ETHYL ESTER [MI] | FT-0622646 | ethoxysulfonylbenzene | Ethyl benzensulfonate | Benzenesulfonic acid, ethyl ester | BENZENESULFONICACIDETHYLESTER | ETHYL BENZENESULFONATE |

Specifications & Purity

≥97%(GC)

Biochemical and Physiological Mechanisms

Genotoxic agent. Shows putative alkylating effects in bacterial and mammalian cell systems.

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504751974
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751974
• Canonical Smiles: CCOS(=O)(=O)C1=CC=CC=C1
• IUPAC Name: ethyl benzenesulfonate
• InChIKey: XDRMBCMMABGNMM-UHFFFAOYSA-N
• INCHI: 1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• Isomeric SMILES: CCOS(=O)(=O)C1=CC=CC=C1
• Molecular Weight: 186.23
• Beilstein: 11(3)36
• Reaxy-Rn: 1425821
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1425821&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

• Sensitivity: Air & Moisture Sensitive.
• Refractive Index: 1.51
• Boil Point(°C): 156°C
• Molecular Weight: 186.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 186.035 Da
• Monoisotopic Mass: 186.035 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 209.000
• 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]