2-Methyl-5-(2-oxo-pyrrolidin-1-yl)-benzenesulfonyl chloride - ≥95% , CAS No.878433-23-9

CAS: 878433-23-9 Cat. No.: M1064291 Molecular Weight: 273.74 PubChem CID: 6484675

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N2CCCC2=O)S(=O)(=O)Cl
• IUPAC Name: 2-methyl-5-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
• InChIKey: BWTNVYNSLQCXRC-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO3S/c1-8-4-5-9(7-10(8)17(12,15)16)13-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)N2CCCC2=O)S(=O)(=O)Cl
• PubChem CID: 6484675
• Molecular Weight: 273.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Benzenesulfonyl chlorides Toluenes Pyrrolidine-2-ones Tertiary carboxylic acid amides Sulfonyls Sulfonyl chlorides Pyrroles Organosulfonic acids and derivatives Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Benzenesulfonyl chloride - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Benzenoid - Pyrrolidone - 2-pyrrolidone - Pyrrole - Tertiary carboxylic acid amide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

Chemical and Physical Properties

• Molecular Weight: 273.740 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 273.023 Da
• Monoisotopic Mass: 273.023 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 403.000
• 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