3-Nitro-4-(trifluoroacetamido)benzene-1-sulfonyl chloride - ≥95% , CAS No.1178647-96-5

CAS: 1178647-96-5 Cat. No.: N937439 Molecular Weight: 332.64 EC Number: 186-982-2 PubChem CID: 50987291

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])NC(=O)C(F)(F)F
• IUPAC Name: 3-nitro-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride
• InChIKey: VFVGZRTZGHMVPZ-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClF3N2O5S/c9-20(18,19)4-1-2-5(6(3-4)14(16)17)13-7(15)8(10,11)12/h1-3H,(H,13,15)
• Isomeric SMILES: C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])NC(=O)C(F)(F)F
• PubChem CID: 50987291
• Molecular Weight: 332.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Anilides Nitrobenzenes N-arylamides Nitroaromatic compounds Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Secondary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Alkyl fluorides Hydrocarbon derivatives Organic salts Organofluorides Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Anilide - Nitrobenzene - N-arylamide - Nitroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid derivative - Alkyl fluoride - Alkyl halide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic salt - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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: 332.640 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 331.948 Da
• Monoisotopic Mass: 331.948 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 498.000
• 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