N,N-Dimethyl 3-bromo-5-trifluoromethylbenzenesulfonamide - ≥98% , CAS No.951884-65-4

CAS: 951884-65-4 Cat. No.: N188611 Molecular Weight: 332.1

GRADE & PURITY ≥98%

Synonyms

951884-65-4|3-Bromo-N,N-dimethyl-5-(trifluoromethyl)benzenesulfonamide|N,N-Dimethyl 3-bromo-5-trifluoromethylbenzenesulfonamide|3-Bromo-N,N-dimethyl-5-(trifluoromethyl)benzenesulphonamide|3-Bromo-5-(N,N-dimethylsulphamoyl)benzotrifluoride|DTXSID30650517|G

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

951884-65-4 | 3-Bromo-N, N-dimethyl-5-(trifluoromethyl)benzenesulfonamide | N, N-Dimethyl 3-bromo-5-trifluoromethylbenzenesulfonamide | 3-Bromo-N, N-dimethyl-5-(trifluoromethyl)benzenesulphonamide | 3-Bromo-5-(N, N-dimethylsulphamoyl)benzotrifluoride | DTXSID30650517 | G

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)S(=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)Br
• IUPAC Name: 3-bromo-N,N-dimethyl-5-(trifluoromethyl)benzenesulfonamide
• InChIKey: GXVWCTMBINFRBN-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrF3NO2S/c1-14(2)17(15,16)8-4-6(9(11,12)13)3-7(10)5-8/h3-5H,1-2H3
• Isomeric SMILES: CN(C)S(=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)Br
• Molecular Weight: 332.1
• Reaxy-Rn: 52575965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52575965&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl compounds Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonamide - Benzenesulfonyl group - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 332.140 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 330.949 Da
• Monoisotopic Mass: 330.949 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 363.000
• 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