Bis(trifluoromethane)sulfonimide - ≥95% , CAS No.82113-65-3

CAS: 82113-65-3 Cat. No.: B106753 Molecular Weight: 281.15 Beilstein Registry Number: 4754101 EC Number: 435-300-4

GRADE & PURITY ≥95%

Synonyms

Tox21_303137 | EN300-177798 | FT-0629427 | GS-3635 | AKOS005063360 | C7R849VM9L | O,O-dimethyl sulfanylphosphonothioate | Methanesulfonamide, 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]- | Bis(trifluoromethane)sulfonimide, purum, >=95.0% (19F-NMR) | DTX

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Usually used as a catalyst for the preparation of 1-substituted-1H-1,2,3,4-tetrazoles.

Specifications

Synonyms

Tox21_303137 | EN300-177798 | FT-0629427 | GS-3635 | AKOS005063360 | C7R849VM9L | O, O-dimethyl sulfanylphosphonothioate | Methanesulfonamide, 1, 1, 1-trifluoro-N-[(trifluoromethyl)sulfonyl]- | Bis(trifluoromethane)sulfonimide, purum, >=95.0% (19F-NMR) | DTX

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
• IUPAC Name: 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
• InChIKey: ZXMGHDIOOHOAAE-UHFFFAOYSA-N
• INCHI: 1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H
• Isomeric SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 281.15
• Beilstein: 4754101
• Reaxy-Rn: 4754101
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4754101&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: Organosulfonic acids and derivatives
• Alternative Parents: Aminosulfonyl compounds Trihalomethanes Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Trihalomethane - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids and derivatives. These are compounds containing a sulfonic acid or derivative, with the general structure RS(=O)2X (R=alkyl, aryl; X=any heteroatom).
• 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

• Sensitivity: Heat & Moisture Sensitive
• Boil Point(°C): 92 °C/0.2 mmHg
• Melt Point(°C): 52-56°C
• Molecular Weight: 281.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 2
• Exact Mass: 280.925 Da
• Monoisotopic Mass: 280.925 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 374.000
• 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

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