4-Fluoro-3-methyl-5-nitrobenzene-1-sulfonyl chloride - ≥95% , CAS No.1423031-66-6

CAS: 1423031-66-6 Cat. No.: F946898 Molecular Weight: 253.640 EC Number: 967-301-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1F)[N+](=O)[O-])S(=O)(=O)Cl
• IUPAC Name: 4-fluoro-3-methyl-5-nitrobenzenesulfonyl chloride
• InChIKey: AXMNPGZISRKDDL-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClFNO4S/c1-4-2-5(15(8,13)14)3-6(7(4)9)10(11)12/h2-3H,1H3
• Molecular Weight: 253.640

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: Nitrobenzenes Nitrotoluenes Nitroaromatic compounds Fluorobenzenes Aryl fluorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organic salts Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Nitrotoluene - Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Toluene - Aryl fluoride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organosulfur compound - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - 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: 253.640 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 252.961 Da
• Monoisotopic Mass: 252.961 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 349.000
• 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