1,1,1,3,3,3-Hexafluoroisopropyl p-Toluenesulfonate - ≥95%(GC) , CAS No.67674-48-0

CAS: 67674-48-0 Cat. No.: H157120 Molecular Weight: 322.22 EC Number: 266-887-3

GRADE & PURITY ≥95%(GC)

Synonyms

SY049931 | 2,2,2-Trifluoro-1-(trifluoromethyl)ethyl toluene-p-sulphonate | hexafluoroisopropyl 4-toluenesulfonate | 2-Propanol,1,1,3,3,3-hexafluoro-, 4-methylbenzenesulfonate | D91024 | NSC 179424 | 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methylbenzene-1-sulf

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY049931 | 2, 2, 2-Trifluoro-1-(trifluoromethyl)ethyl toluene-p-sulphonate | hexafluoroisopropyl 4-toluenesulfonate | 2-Propanol, 1, 1, 3, 3, 3-hexafluoro-, 4-methylbenzenesulfonate | D91024 | NSC 179424 | 1, 1, 1, 3, 3, 3-hexafluoropropan-2-yl 4-methylbenzene-1-sulf

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488187157
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187157
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
• InChIKey: QGSVBFAODCJVIZ-UHFFFAOYSA-N
• INCHI: 1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F
• Molecular Weight: 322.22
• Reaxy-Rn: 4530866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4530866&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 Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• 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 - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - 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

• Boil Point(°C): 134°C/22.5mmHg(lit.)
• Melt Point(°C): 45 °C
• Molecular Weight: 322.230 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 322.01 Da
• Monoisotopic Mass: 322.01 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 400.000
• 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