Pyridinium Trifluoromethanesulfonate - ≥98%(T) , CAS No.52193-54-1

CAS: 52193-54-1 Cat. No.: P160052 Molecular Weight: 229.17 EC Number: 626-480-7 PubChem CID: 2734866

GRADE & PURITY ≥98%(T)

Synonyms

pyridin-1-ium trifluoromethanesulfonate | pyridin-1-ium;trifluoromethanesulfonate | D92140 | P1627 | DTXSID50370543 | Pyridinium trifluoromethanesulfonate | Pyridinium triflate | pyridinium trifluoromethanesulphonate | AKOS015852954 | PYRIDINIUMTRIFLUOROM

Storage

Room temperature,Cool

Shipped In

Normal

Specifications

Synonyms

pyridin-1-ium trifluoromethanesulfonate | pyridin-1-ium;trifluoromethanesulfonate | D92140 | P1627 | DTXSID50370543 | Pyridinium trifluoromethanesulfonate | Pyridinium triflate | pyridinium trifluoromethanesulphonate | AKOS015852954 | PYRIDINIUMTRIFLUOROM

Specifications & Purity

≥98%(T)

Storage

Room temperature, Cool

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504761212
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761212
• Canonical Smiles: C1=CC=[NH+]C=C1.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: pyridin-1-ium;trifluoromethanesulfonate
• InChIKey: YWVYZMVYXAVAKS-UHFFFAOYSA-N
• INCHI: 1S/C5H5N.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
• Isomeric SMILES: C1=CC=[NH+]C=C1.C(F)(F)(F)S(=O)(=O)[O-]
• WGK Germany: 3
• PubChem CID: 2734866
• Molecular Weight: 229.17
• Reaxy-Rn: 3637491

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Pyridinium derivatives Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Pyridine - Pyridinium - Methanesulfonate - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Trihalomethane - Organoheterocyclic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic salt - Halomethane - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl group.
• 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: It is miscible with water, soluble in polar solvents.
• Melt Point(°C): 221-223 °C
• Molecular Weight: 229.180 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 229.002 Da
• Monoisotopic Mass: 229.002 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 176.000
• 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: 2

XLogP3

References

1. Ahmed I. El-Tantawy, Elshaymaa I. Elmongy, Shimaa M. Elsaeed, Abdel Aleem H. Abdel Aleem, Reem Binsuwaidan, Wael H. Eisa, Ayah Usama Salman, Noura Elsayed Elharony, Nour F. Attia.  (2023)  Synthesis, Characterization, and Docking Study of Novel Thioureidophosphonate-Incorporated Silver Nanocomposites as Potent Antibacterial Agents.  Pharmaceutics,  15  (6): (1666).  [PMID:37376114] [10.3390/pharmaceutics15061666]

2. Ahmed I. El-Tantawy, Shimaa M. Elsaeed, Rana R. Neiber, Wael H. Eisa, Abdel Aleem H. Abdel Aleem, Ahmed A. El-Hamalawy, Mai S. Maize.  (2023)  Silver nanoparticles-based thioureidophosphonate composites: Synthesis approach and their exploitation in 4-nitrophenol reduction.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2023.103006]

3. Rana R. Neiber, Ahmed A. Galhoum, Ibrahim El-Tantawy El Sayed, Eric Guibal, Jiayu Xin, Xingmei Lu.  (2022)  Selective lead (II) sorption using aminophosphonate-based sorbents: Effect of amine linker, characterization and sorption performance.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.136300]

4. Jialing Zhong, Lixin Zhang, Yuanyuan Chen, Anqi Kong, Qiang Tan, Junshuai Fan, Yong Peng, Guijie Liang, Zhiliang Ku.  (2024)  Enhancing Organic–Inorganic Perovskite Thin Film Crystallization via Vapor–Solid Reaction by Modifying PbI2 Precursors Films with Pyridinium Trifluoromethanesulfonate.  Solar RRL,      [PMID:] [10.1002/solr.202400016]