[1-(4-Methylphenyl)sulfonylazetidin-3-yl] 4-methylbenzenesulfonate , CAS No.17358-66-6

CAS: 17358-66-6 Cat. No.: M1000274 Molecular Weight: 381.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2CC(C2)OS(=O)(=O)C3=CC=C(C=C3)C
• IUPAC Name: [1-(4-methylphenyl)sulfonylazetidin-3-yl] 4-methylbenzenesulfonate
• InChIKey: WLACHXTYEAWUMM-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO5S2/c1-13-3-7-16(8-4-13)24(19,20)18-11-15(12-18)23-25(21,22)17-9-5-14(2)6-10-17/h3-10,15H,11-12H2,1-2H3
• Molecular Weight: 381.500

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: p-Methylbenzenesulfonates Benzenesulfonate esters Benzenesulfonamides Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Organosulfonamides Sulfonyls Azetidines Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonate ester - P-methylbenzenesulfonate - Benzenesulfonamide - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Organosulfonic acid ester - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Azetidine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - 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

• Molecular Weight: 381.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 381.07 Da
• Monoisotopic Mass: 381.07 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 642.000
• 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