Sodium heptadecafluorononanoate , CAS No.21049-39-8

CAS: 21049-39-8 Cat. No.: S1003812 Molecular Weight: 486.060

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[Na+]
• IUPAC Name: sodium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
• InChIKey: HMGYIWSXCDCHRF-UHFFFAOYSA-M
• INCHI: 1S/C9HF17O2.Na/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);/q;+1/p-1
• Molecular Weight: 486.060

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides
        • Level5 Perfluoroalkyl carboxylic acid and derivatives
          • Level6 Perfluorooctanoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Perfluoroalkyl carboxylic acid and derivatives
• Direct Parent: Perfluorooctanoic acid and derivatives
• Alternative Parents: Medium-chain fatty acids Halogenated fatty acids Alpha-halocarboxylic acids Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluorooctanoic acid or derivatives - Medium-chain fatty acid - Halogenated fatty acid - Fatty acid - Fatty acyl - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic metal halide - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organic oxide - Carbonyl group - Organic oxygen compound - Organic sodium salt - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluorooctanoic acid and derivatives. These are organic compounds containing an octyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the octyl 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: 486.060 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 7
• Exact Mass: 485.952 Da
• Monoisotopic Mass: 485.952 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 621.000
• 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