Perfluorobutyl sulfonate: Triphenylthionium salt (1:1) - ≥99.5%,Single Metal≤10ppb;Total Metal≤50ppb , CAS No.144317-44-2

CAS: 144317-44-2 Cat. No.: P1520309 Molecular Weight: 562.47 EC Number: 477-300-7 PubChem CID: 16216936

GRADE & PURITY ≥99.5%, Single Metal≤10ppb;Total Metal≤50ppb

Storage

Room temperature

Specifications

Specifications & Purity

≥99.5%, Single Metal≤10ppb;Total Metal≤50ppb

Storage

Room temperature

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.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;triphenylsulfanium
• InChIKey: VLLPVDKADBYKLM-UHFFFAOYSA-M
• INCHI: 1S/C18H15S.C4HF9O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15H;(H,14,15,16)/q+1;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
• PubChem CID: 16216936
• Molecular Weight: 562.47

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: Benzene and substituted derivatives Sulfonyls Organosulfonic acids Alkanesulfonic acids Organofluorides Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Perfluoroalkyl sulfonic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organofluoride - Aromatic homomonocyclic 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

• Solubility: PGMEA: ~50%γ-butyrolactone: ~65%ethyl lactate: ~65%
• Melt Point(°C): 86 °C
• Molecular Weight: 562.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 562.032 Da
• Monoisotopic Mass: 562.032 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 576.000
• 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

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