1-(p-Toluenosulfonil)pirrol - ≥98%(GC) , CAS No.17639-64-4

CAS: 17639-64-4 Cat. No.: P160300 Peso molecular: 221.27 Número EC: 627-473-1 PubChem CID: 640087

GRADE & PURITY ≥98%(GC)

Synonyms

1-Tosylpyrrole | 1-Tosyl-Pyrrole | 1-[(4-Methylbenzene)sulfonyl]pyrrole | Cambridge id 5126265 | MFCD00145014 | SB62007 | 10.14272/OXWIEWFMRVJGNY-UHFFFAOYSA-N.1 | J-011187 | 1-(p-Toluenesulfonyl)pyrrole | 1-p-toluenesulfonyl-1H-pyrrole | BDBM50266686 | SC

Storage

Room temperature

Shipped In

Normal

Descripción general

el 1-(p-Tolilsulfonil)pirrol es un derivado del pirrol. Se han estudiado sus espectros de infrarrojo con transformada de Fourier, Raman con transformada de Fourier y RMN.

Specifications

Sinónimos

1-Tosylpyrrole | 1-Tosyl-Pyrrole | 1-[(4-Methylbenzene)sulfonyl]pyrrole | Cambridge id 5126265 | MFCD00145014 | SB62007 | 10.14272/OXWIEWFMRVJGNY-UHFFFAOYSA-N.1 | J-011187 | 1-(p-Toluenesulfonyl)pyrrole | 1-p-toluenesulfonyl-1H-pyrrole | BDBM50266686 | SC

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488190898
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190898
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC=C2
• IUPAC Name: 1-(4-methylphenyl)sulfonylpyrrole
• InChIKey: OXWIEWFMRVJGNY-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-9H,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC=C2
• WGK Alemania: 3
• PubChem CID: 640087
• Peso molecular: 221.27
• Reaxy-Rn: 1311887

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Substituted pyrrole - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene 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

Objetivos asociados (humanos)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 99-102°C
• Peso molecular: 221.280 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 221.051 Da
• Monoisotopic Mass: 221.051 Da
• Topological Polar Surface Area: 47.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 293.000
• 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