4-Ethoxy-3-fluorobenzene-1-sulfonyl chloride - ≥95% , CAS No.1016756-58-3

CAS: 1016756-58-3 Cat. No.: E995450 PubChem CID: 20120942

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=C(C=C(C=C1)S(=O)(=O)Cl)F
• IUPAC Name: 4-ethoxy-3-fluorobenzenesulfonyl chloride
• InChIKey: LYBSIGBOIHWSAN-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClFO3S/c1-2-13-8-4-3-6(5-7(8)10)14(9,11)12/h3-5H,2H2,1H3
• Isómeros SMILES: CCOC1=C(C=C(C=C1)S(=O)(=O)Cl)F
• PubChem CID: 20120942

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Phenoxy compounds Phenol ethers Fluorobenzenes Alkyl aryl ethers Aryl fluorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Ether - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 238.660 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 237.987 Da
• Monoisotopic Mass: 237.987 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 275.000
• 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