1-(4-methylbenzenesulfonyl)azetidin-3-one - ≥95% , CAS No.76543-27-6

CAS: 76543-27-6 Cat. No.: M177398 Molecular Weight: 225.26 EC Number: 809-785-1

GRADE & PURITY ≥95%

Synonyms

AMY34518 | N-(4-Tolylsulfonyl)azetidin-3-one | 3-Azetidinone,1-[(4-methylphenyl)sulfonyl]- | MFCD00129860 | 1-[(4-methylphenyl)sulfonyl]azetidin-3-one | 1-tosylazetidin-3-one | 1-[(4-Methylphenyl)sulfonyl]-3-azetidinone # | SCHEMBL11605844 | BDA54327 | PB

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application：

Protected azetidinone has shown to be a versatile building block in the formation of functionalized spirocyclic oxetanes by the Carreira group.

Specifications

Synonyms

AMY34518 | N-(4-Tolylsulfonyl)azetidin-3-one | 3-Azetidinone, 1-[(4-methylphenyl)sulfonyl]- | MFCD00129860 | 1-[(4-methylphenyl)sulfonyl]azetidin-3-one | 1-tosylazetidin-3-one | 1-[(4-Methylphenyl)sulfonyl]-3-azetidinone # | SCHEMBL11605844 | BDA54327 | PB

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488190179
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2CC(=O)C2
• IUPAC Name: 1-(4-methylphenyl)sulfonylazetidin-3-one
• InChIKey: YRVBXEVVGIQJOZ-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO3S/c1-8-2-4-10(5-3-8)15(13,14)11-6-9(12)7-11/h2-5H,6-7H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC(=O)C2
• Molecular Weight: 225.26
• Reaxy-Rn: 4682460
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4682460&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Cyclic ketones Azetidines Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Cyclic ketone - Azetidine - Ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 147-152 °C
• Molecular Weight: 225.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 225.046 Da
• Monoisotopic Mass: 225.046 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 341.000
• 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