Perfluoropropanesulfonic acid , CAS No.423-41-6

CAS: 423-41-6 Cat. No.: P1023898 Molecular Weight: 250.09 PubChem CID: 9859771

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C(C(F)(F)F)(C(F)(F)S(=O)(=O)O)(F)F
• IUPAC Name: 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
• InChIKey: XBWQFDNGNOOMDZ-UHFFFAOYSA-N
• INCHI: 1S/C3HF7O3S/c4-1(5,2(6,7)8)3(9,10)14(11,12)13/h(H,11,12,13)
• Isomeric SMILES: C(C(F)(F)F)(C(F)(F)S(=O)(=O)O)(F)F
• PubChem CID: 9859771
• Molecular Weight: 250.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Perfluoroalkyl sulfonic acid and derivatives
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl sulfonic acid or derivatives - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
• 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: 250.090 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 249.953 Da
• Monoisotopic Mass: 249.953 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 308.000
• 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