N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide , CAS No.13417-01-1

CAS: 13417-01-1 Cat. No.: N669618 Molecular Weight: 584.29 EC Number: 236-513-3 PubChem CID: 83421

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 5.6

Names and Identifiers

• Canonical Smiles: CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• IUPAC Name: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
• InChIKey: MSJXTBMNRCTIDR-UHFFFAOYSA-N
• INCHI: 1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3
• Isomeric SMILES: CN(C)CCCNS(=O)(=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
• Alternate CAS: 13417-01-1
• PubChem CID: 83421
• Molecular Weight: 584.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Perfluoroalkyl sulfonic acid and derivatives
• Direct Parent: Perfluorooctane sulfonic acid and derivatives
• Alternative Parents: Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Trialkylamines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluorooctane sulfonic acid or derivatives - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary aliphatic amine - Tertiary amine - Organofluoride - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (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: 584.290 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 12
• Exact Mass: 584.043 Da
• Monoisotopic Mass: 584.043 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 845.000
• 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