5-[5-(Trifluoromethyl)-3-isoxazolyl]-2-furansulfonyl chloride , CAS No.1268334-87-7

CAS: 1268334-87-7 Cat. No.: T1243878 Molecular Weight: 301.63 EC Number: 881-223-8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C(OC(=C1)S(=O)(=O)Cl)C2=NOC(=C2)C(F)(F)F
• IUPAC Name: 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-sulfonyl chloride
• InChIKey: FLOIXWJQIHZCRE-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClF3NO4S/c9-18(14,15)7-2-1-5(16-7)4-3-6(17-13-4)8(10,11)12/h1-3H
• Molecular Weight: 301.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Furans Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Heteroaromatic compound - Sulfonyl halide - Sulfonyl - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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: 301.630 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 300.942 Da
• Monoisotopic Mass: 300.942 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 410.000
• 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