Tetrabutylammonium nonafluorobutanesulfonate - ≥98% , CAS No.108427-52-7

CAS: 108427-52-7 Cat. No.: T338662 Molecular Weight: 541.56 PubChem CID: 16218637

GRADE & PURITY ≥98%

Synonyms

J-002139 | SCHEMBL304882 | Tetrabutylammonium perfluorobutanesulfonate | DTXSID80584994 | Perfluorobutanesulfonic acid tetrabutylammonium salt | 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrabutylazanium | Tetrabutylammonium perfluoro-1-butanesulfon

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Tetrabutylammonium nonafluorobutanesulfonate is a fluorinated ionic liquid (FIL). Its solid-fluid transition and nanoscale structuring have been studied using differential scanning calorimetry (DSC), rheology techniques and molecular dynamic simulations.

Specifications

Synonyms

J-002139 | SCHEMBL304882 | Tetrabutylammonium perfluorobutanesulfonate | DTXSID80584994 | Perfluorobutanesulfonic acid tetrabutylammonium salt | 1, 1, 2, 2, 3, 3, 4, 4, 4-nonafluorobutane-1-sulfonate;tetrabutylazanium | Tetrabutylammonium perfluoro-1-butanesulfon

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768361
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768361
• Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
• IUPAC Name: 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrabutylazanium
• InChIKey: VECGWISURDHBJL-UHFFFAOYSA-M
• INCHI: 1S/C16H36N.C4HF9O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-16H2,1-4H3;(H,14,15,16)/q+1;/p-1
• Isomeric SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
• WGK Germany: 3
• PubChem CID: 16218637
• Molecular Weight: 541.56

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: Tetraalkylammonium salts Sulfonyls Organosulfonic acids Alkanesulfonic acids Organofluorides Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Not available
• Substituents: Perfluoroalkyl sulfonic acid or derivatives - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tetraalkylammonium salt - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Amine - Organofluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic cation - 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

Associated Targets(non-human)

Staphylococcus epidermidis (22802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 50-53 °C
• Molecular Weight: 541.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 541.227 Da
• Monoisotopic Mass: 541.227 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 490.000
• 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