(S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide - ≥95% , CAS No.782495-18-5

CAS: 782495-18-5 Cat. No.: S195051 Molecular Weight: 232.22 EC Number: 636-067-3

GRADE & PURITY ≥95%

Synonyms

1,1,1-Tris(Fluoranyl)-~{n}-[[(2~{s})-Pyrrolidin-2-Yl]methyl]methanesulfonamide | DTXSID10463763 | (S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide | 1,1,1-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide | DS-2448 | A865069 | 9H

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 1, 1-Tris(Fluoranyl)-~{n}-[[(2~{s})-Pyrrolidin-2-Yl]methyl]methanesulfonamide | DTXSID10463763 | (S)-1, 1, 1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide | 1, 1, 1-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide | DS-2448 | A865069 | 9H

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766347
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766347
• Canonical Smiles: C1CC(NC1)CNS(=O)(=O)C(F)(F)F
• IUPAC Name: 1,1,1-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
• InChIKey: RIWFUAUXWIEOTK-YFKPBYRVSA-N
• INCHI: 1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-5-2-1-3-10-5/h5,10-11H,1-4H2/t5-/m0/s1
• Isomeric SMILES: C1C[C@H](NC1)CNS(=O)(=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 232.22
• Reaxy-Rn: 31209325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31209325&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonamides
• Alternative Parents: Organic sulfonamides Pyrrolidines Aminosulfonyl compounds Trihalomethanes Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Organic sulfonic acid amide - Organosulfonic acid amide - Pyrrolidine - Sulfonyl - Aminosulfonyl compound - Trihalomethane - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Organic oxide - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Halomethane - Hydrocarbon derivative - Alkyl halide - Amine - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Specific Rotation[α]: [α]/D +13±1°, c = 1 in methanol
• Molecular Weight: 232.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 232.049 Da
• Monoisotopic Mass: 232.049 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 282.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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