Pentafluorobenzyl p-Toluenesulfonate [Derivatizing Reagent for GC of Inorganic Anions] - ≥98% , CAS No.32974-36-0

CAS: 32974-36-0 Cat. No.: P160259 Molecular Weight: 352.28 EC Number: 671-151-3 PubChem CID: 2775939

GRADE & PURITY ≥98%

Synonyms

FT-0639071 | Pentafluorobenzyl p-Toluenesulfonate | p-Toluenesulfonic Acid Pentafluorobenzyl Ester | DTXSID80379746 | (2,3,4,5,6-pentafluorophenyl)methyl 4-methylbenzenesulfonate | p-Toluenesulfonicacidpentafluorobenzylester | SCHEMBL776071 | AKOS02738339

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0639071 | Pentafluorobenzyl p-Toluenesulfonate | p-Toluenesulfonic Acid Pentafluorobenzyl Ester | DTXSID80379746 | (2, 3, 4, 5, 6-pentafluorophenyl)methyl 4-methylbenzenesulfonate | p-Toluenesulfonicacidpentafluorobenzylester | SCHEMBL776071 | AKOS02738339

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193662
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193662
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)methyl 4-methylbenzenesulfonate
• InChIKey: BKNSDBYJUGNUDL-UHFFFAOYSA-N
• INCHI: 1S/C14H9F5O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9-10(15)12(17)14(19)13(18)11(9)16/h2-5H,6H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F
• PubChem CID: 2775939
• Molecular Weight: 352.28
• Reaxy-Rn: 2400288

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 Fluorobenzenes Organosulfonic acid esters Aryl fluorides Sulfonyls 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 - Fluorobenzene - Halobenzene - Toluene - Organosulfonic acid ester - Aryl fluoride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: Soluble in Methanol
• Melt Point(°C): 78 °C
• Molecular Weight: 352.280 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 352.019 Da
• Monoisotopic Mass: 352.019 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 473.000
• 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. Zhongsheng Wang, Chunlei Zhu, Jiandong Liu, Xinhong Hu, Yulu Yang, Shihan Qi, Huaping Wang, Daxiong Wu, Junda Huang, Pengbin He, Jianmin Ma.  (2023)  Catalytically Induced Robust Inorganic-Rich Cathode Electrolyte Interphase for 4.5 V Li||NCM622 Batteries.  ADVANCED FUNCTIONAL MATERIALS,  33  (19): (2212150).  [PMID:] [10.1002/adfm.202212150]