N-(Toluene-4-sulfonylmethyl)-acetamide , CAS No.14674-19-2

CAS: 14674-19-2 Cat. No.: N927913 Molecular Weight: 227.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)CNC(=O)C
• IUPAC Name: N-[(4-methylphenyl)sulfonylmethyl]acetamide
• InChIKey: PRTRCIJVVRMTGX-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3S/c1-8-3-5-10(6-4-8)15(13,14)7-11-9(2)12/h3-6H,7H2,1-2H3,(H,11,12)
• Molecular Weight: 227.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds Sulfones Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - Sulfone - Sulfonyl - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
• 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: 227.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 227.062 Da
• Monoisotopic Mass: 227.062 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 310.000
• 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