cloruro de 4-(trifluorometoxi)fenilmetanosulfonilo - ≥95% , CAS No.683813-55-0

CAS: 683813-55-0 Cat. No.: P692663 Peso molecular: 274.64 Número EC: 809-992-7 PubChem CID: 18072683

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: C1=CC(=CC=C1CS(=O)(=O)Cl)OC(F)(F)F
• IUPAC Name: [4-(trifluoromethoxy)phenyl]methanesulfonyl chloride
• InChIKey: PMHRLICMFSITAR-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClF3O3S/c9-16(13,14)5-6-1-3-7(4-2-6)15-8(10,11)12/h1-4H,5H2
• Isómeros SMILES: C1=CC(=CC=C1CS(=O)(=O)Cl)OC(F)(F)F
• PubChem CID: 18072683
• Peso molecular: 274.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 274.650 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 273.968 Da
• Monoisotopic Mass: 273.968 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 314.000
• 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