Cx-157 - ≥98% , CAS No.205187-53-7

CAS: 205187-53-7 Cat. No.: C1044486 PubChem CID: 18687754

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1OCC(F)(F)F)OC3=C(S2(=O)=O)C=CC(=C3)F
• IUPAC Name: 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide
• InChIKey: PDIMOTRDGUQMNY-UHFFFAOYSA-N
• INCHI: 1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2
• Isómeros SMILES: C1=CC2=C(C=C1OCC(F)(F)F)OC3=C(S2(=O)=O)C=CC(=C3)F
• CAS alternativo: 205187-53-7
• PubChem CID: 18687754
• Términos de entrada MeSH: 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiin-10,10-dioxide;CX157

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxathiins
      • Subclass Phenoxathiins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxathiins
• Subclass: Phenoxathiins
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxathiins
• Alternative Parents: Diarylethers Phenol ethers Alkyl aryl ethers Oxathiins Aryl fluorides Sulfones Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxathiin - Diaryl ether - Phenol ether - Alkyl aryl ether - Aryl fluoride - Aryl halide - 1,4-oxathiin - Benzenoid - Sulfone - Ether - Oxacycle - Alkyl halide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxathiins. These are polycyclic aromatic compounds containing a phenoxathiin moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxathiin 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: 348.270 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 348.008 Da
• Monoisotopic Mass: 348.008 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 530.000
• 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