2-((4-fluorophenyl)sulfonyl)acetonitrile - ≥97% , CAS No.32083-66-2

CAS: 32083-66-2 Cat. No.: A698085 Formula: C₈H₆FNO₂S Peso molecolare: 199.2 Numero EC: 670-584-5 PubChem CID: 565732

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 528755714
• Sorrisi canonici: C1=CC(=CC=C1F)S(=O)(=O)CC#N
• IUPAC Name: 2-(4-fluorophenyl)sulfonylacetonitrile
• InChIKey: WBXJZTLPEMITJL-UHFFFAOYSA-N
• INCHI: 1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
• Isomeri SMILES: C1=CC(=CC=C1F)S(=O)(=O)CC#N
• PubChem CID: 565732
• Peso molecolare: 199.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Fluorobenzenes Aryl fluorides Sulfones Nitriles Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfonyl - Sulfone - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 199.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 199.01 Da
• Monoisotopic Mass: 199.01 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 303.000
• 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