[1-(4-Methanesulfonylphenyl)ethyl](methyl)amine - ≥95% , CAS No.926197-89-9

CAS: 926197-89-9 Cat. No.: M1016970 Peso molecular: 213.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C1=CC=C(C=C1)S(=O)(=O)C)NC
• IUPAC Name: N-methyl-1-(4-methylsulfonylphenyl)ethanamine
• InChIKey: UPFXBEQEVWAQCH-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO2S/c1-8(11-2)9-4-6-10(7-5-9)14(3,12)13/h4-8,11H,1-3H3
• Peso molecular: 213.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Aralkylamines Sulfones Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Aralkylamine - Sulfonyl - Sulfone - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 213.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 213.082 Da
• Monoisotopic Mass: 213.082 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1