Tridecafluoro-N-methylhexanesulphonamide , CAS No.68259-15-4

CAS: 68259-15-4 Cat. No.: T1029668 Peso molecular: 413.16 Número EC: 269-516-3 PubChem CID: 109952

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide
• InChIKey: HPPDPHZGXWMRHN-UHFFFAOYSA-N
• INCHI: 1S/C7H4F13NO2S/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18/h21H,1H3
• Isómeros SMILES: CNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• PubChem CID: 109952
• Peso molecular: 413.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonamides
• Alternative Parents: Organic sulfonamides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic sulfonic acid amide - Organosulfonic acid amide - Sulfonyl - Aminosulfonyl compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as organosulfonamides. These are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).
• 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

Propiedades químicas y físicas

• Peso molecular: 413.160 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 6
• Exact Mass: 412.976 Da
• Monoisotopic Mass: 412.976 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 572.000
• 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