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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: C1=CC2=C(C=C1OCC(F)(F)F)OC3=C(S2(=O)=O)C=CC(=C3)F
• Alternative CAS-Nummer: 205187-53-7
• PubChem CID: 18687754
• MeSH-Eintrag: 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiin-10,10-dioxide;CX157

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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