N-(p-Toluenesulfonyl)-3-pyrroline - ≥98% , CAS No.16851-72-2

CAS: 16851-72-2 Cat. No.: N159522 Peso molecular: 223.29 Número EC: 677-555-6

GRADE & PURITY ≥98%

Synonyms

1-(4-methylbenzenesulfonyl)-2,5-dihydro-1H-pyrrole | 1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole | UNYMIBRUQCUASP-UHFFFAOYSA-N | DTXSID00456644 | AS-36577 | 1H-Pyrrole, 2,5-dihydro-1-[(4-methylphenyl)sulfonyl]- | MFCD01321189 | T1665 | 1-Tosyl-2,5-dihyd

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-(4-methylbenzenesulfonyl)-2, 5-dihydro-1H-pyrrole | 1-(4-methylphenyl)sulfonyl-2, 5-dihydropyrrole | UNYMIBRUQCUASP-UHFFFAOYSA-N | DTXSID00456644 | AS-36577 | 1H-Pyrrole, 2, 5-dihydro-1-[(4-methylphenyl)sulfonyl]- | MFCD01321189 | T1665 | 1-Tosyl-2, 5-dihyd

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488197212
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197212
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)N2CC=CC2
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
• InChIKey: UNYMIBRUQCUASP-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-7H,8-9H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC=CC2
• Peso molecular: 223.29
• Reaxy-Rn: 6923752
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6923752&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Sulfonyls Pyrrolines Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Pyrroline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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

• Punto de fusión (°C): 127 °C
• Peso molecular: 223.290 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 223.067 Da
• Monoisotopic Mass: 223.067 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 326.000
• 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