N-(p-Tolylsulfonylmethyl)formamide(mixture of isomers) - ≥95%(mixture of isomers) , CAS No.36635-56-0

CAS: 36635-56-0 Cat. No.: N698019 Peso molecular: 213.25 Número EC: 700-490-2

GRADE & PURITY ≥95%(mixture of isomers)

Synonyms

N-{[(4-methylphenyl)sulfonyl]methyl}formamide | [(4-Methylphenyl)sulfonyl]methylformamide | N-(p-Tolylsulfonylmethyl)formamide | N-(Tosylmethyl)Formamide | (1-PHENYL-1-TOSYL)METHYL ISOCYANIDE | N-{[(4-methylphenyl)sulfonyl]methyl}formamide(mixture of isom

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N-{[(4-methylphenyl)sulfonyl]methyl}formamide | [(4-Methylphenyl)sulfonyl]methylformamide | N-(p-Tolylsulfonylmethyl)formamide | N-(Tosylmethyl)Formamide | (1-PHENYL-1-TOSYL)METHYL ISOCYANIDE | N-{[(4-methylphenyl)sulfonyl]methyl}formamide(mixture of isom

Especificaciones y pureza

≥95%(mixture of isomers)

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

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Pureza

≥95%(mixture of isomers)

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)CNC=O
• IUPAC Name: N-[(4-methylphenyl)sulfonylmethyl]formamide
• InChIKey: XEHIIYMZJQMMCF-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO3S/c1-8-2-4-9(5-3-8)14(12,13)7-10-6-11/h2-6H,7H2,1H3,(H,10,11)
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)CNC=O
• CAS alternativo: 36635-56-0
• Peso molecular: 213.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds Sulfones 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 - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 213.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 213.046 Da
• Monoisotopic Mass: 213.046 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 273.000
• 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