GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)S(=O)(=O)NCCOC)C(=O)O
• IUPAC Name: 5-(2-methoxyethylsulfamoyl)-2-methylbenzoic acid
• InChIKey: UYUYYHVCJNFKSN-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO5S/c1-8-3-4-9(7-10(8)11(13)14)18(15,16)12-5-6-17-2/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
• Isomeric SMILES: CC1=C(C=C(C=C1)S(=O)(=O)NCCOC)C(=O)O
• Alternate CAS: 784172-04-9
• PubChem CID: 2119876

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide 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

Chemical and Physical Properties

• Molecular Weight: 273.310 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 273.067 Da
• Monoisotopic Mass: 273.067 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 375.000
• 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