N-Allyl-p-toluenesulfonamide - ≥97%(GC) , CAS No.50487-71-3

CAS: 50487-71-3 Cat. No.: N158945 Peso molecular: 211.28 Número EC: 621-773-6

GRADE & PURITY ≥97%(GC)

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

• Pubchem Sid: 488189360
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189360
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)NCC=C
• IUPAC Name: 4-methyl-N-prop-2-enylbenzenesulfonamide
• InChIKey: SQMCYQSCMCMEIL-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2S/c1-3-8-11-14(12,13)10-6-4-9(2)5-7-10/h3-7,11H,1,8H2,2H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCC=C
• Peso molecular: 211.28
• Reaxy-Rn: 2101464
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2101464&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide 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

Propiedades químicas y físicas

• Solubilidad: souble in Methanol
• Sensibilidad: Air sensitive
• Punto de fusión (°C): 63℃
• Peso molecular: 211.280 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 211.067 Da
• Monoisotopic Mass: 211.067 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 271.000
• 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

Referencias

1. Li Qiang, Wang Fuling, Wang Yanling, Zhou Chang, Chen Jiashuo, Forson Kobina, Miao Rufeng, Su Yingjie, Zhang Jinyan.  (2023)  Effect of reservoir characteristics and chemicals on filtration property of water-based drilling fluid in unconventional reservoir and mechanism disclosure.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  30  (19): (55034-55043).  [PMID:36890402] [10.1007/s11356-023-26279-9]