2,2-Difluoroethenyl 4-methylbenzene-1-sulfonate - ≥95% , CAS No.185739-14-4

CAS: 185739-14-4 Cat. No.: D587819 Molecular Weight: 234.22 EC Number: 851-979-3

GRADE & PURITY ≥95%

Synonyms

toluene-4-sulfonic acid 2, 2-difluorovinyl ester | Toluene-4-sulfonic acid 2,2-difluorovinyl ester | Toluene-4-sulfonic acid 2,2-difluoro-vinyl ester | 2,2-difluoroethenyl 4-methylbenzene-1-sulfonate | 2,2-difluorovinyl tosylate | A1-21944 | 2,2-difluoroe

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

toluene-4-sulfonic acid 2, 2-difluorovinyl ester | Toluene-4-sulfonic acid 2, 2-difluorovinyl ester | Toluene-4-sulfonic acid 2, 2-difluoro-vinyl ester | 2, 2-difluoroethenyl 4-methylbenzene-1-sulfonate | 2, 2-difluorovinyl tosylate | A1-21944 | 2, 2-difluoroe

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC=C(F)F
• IUPAC Name: 2,2-difluoroethenyl 4-methylbenzenesulfonate
• InChIKey: ZQLLPWMNXQYESO-UHFFFAOYSA-N
• INCHI: 1S/C9H8F2O3S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-6H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC=C(F)F
• Molecular Weight: 234.22
• Reaxy-Rn: 7638656
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7638656&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 Vinyl fluorides Fluoroalkenes Organooxygen compounds Organofluorides 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 - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - 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

• Molecular Weight: 234.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 234.016 Da
• Monoisotopic Mass: 234.016 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 320.000
• 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