Cyanomethanesulfonyl Chloride - ≥95% , CAS No.27869-04-1

CAS: 27869-04-1 Cat. No.: C727334 Peso molecular: 139.56 Número EC: 803-496-4 PubChem CID: 13142426

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: -0.6

Nombres e identificadores

• Sonrisas canónicas: C(C#N)S(=O)(=O)Cl
• IUPAC Name: cyanomethanesulfonyl chloride
• InChIKey: QSOXEHOYDPAXTG-UHFFFAOYSA-N
• INCHI: 1S/C2H2ClNO2S/c3-7(5,6)2-1-4/h2H2
• Isómeros SMILES: C(C#N)S(=O)(=O)Cl
• PubChem CID: 13142426
• Peso molecular: 139.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Sulfonyl halides
      • Subclass Sulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Sulfonyl halides
• Subclass: Sulfonyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyl chlorides
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfonyl - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfonyl chlorides. These are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a chlorine 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: 139.560 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 138.949 Da
• Monoisotopic Mass: 138.949 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 179.000
• 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