4-(Ethenesulfonyl)benzonitrile - ≥95%,Stabilized with TBC , CAS No.1154397-48-4

CAS: 1154397-48-4 Cat. No.: E1288534 Summenformel: C₉H₇NO₂S Molekulargewicht: 193.22 EG-Nummer: 851-404-6 PubChem CID: 23466485

GRADE & PURITY ≥95%, Stabilized with TBC

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%,Stabilized with TBC

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C=CS(=O)(=O)C1=CC=C(C=C1)C#N

IUPAC Name

4-ethenylsulfonylbenzonitrile

InChIKey

WOZYEFAAGSUPPO-UHFFFAOYSA-N

INCHI

1S/C9H7NO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h2-6H,1H2

Isomere SMILES

C=CS(=O)(=O)C1=CC=C(C=C1)C#N

PubChem CID

23466485

Molekulargewicht

193.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Benzonitriles Sulfones Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Benzonitrile - Sulfonyl - Sulfone - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 193.220 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.02 Da
• Monoisotopic Mass: 193.02 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 322.000
• 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