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

CAS: 36635-56-0 Cat. No.: N698019 Molecular Weight: 213.25 EC Number: 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

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

Specifications & Purity

≥95%(mixture of isomers)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%(mixture of isomers)

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)CNC=O
• Alternate CAS: 36635-56-0
• Molecular Weight: 213.25

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 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
• 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: 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