o-Toluenesulfonamide - ≥98% , CAS No.88-19-7

CAS: 88-19-7 Cat. No.: T106934 Molecular Weight: 171.22 Beilstein Registry Number: 11(3)167 EC Number: 201-808-8 PubChem CID: 6924

GRADE & PURITY ≥98%

Synonyms

o-(Or p)-toluenesulphonamide | TOLUENESULFONAMIDE | DTXCID301362 | IEJ | o-Toluenesulfonamide, Pharmaceutical Secondary Standard; Certified Reference Material | 2-Methylbenzenesulfonamide | 2-methylbenzene-sulfonamide | 2-methyl-benzenesulphonamide | SY04

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

o-(Or p)-toluenesulphonamide | TOLUENESULFONAMIDE | DTXCID301362 | IEJ | o-Toluenesulfonamide, Pharmaceutical Secondary Standard; Certified Reference Material | 2-Methylbenzenesulfonamide | 2-methylbenzene-sulfonamide | 2-methyl-benzenesulphonamide | SY04

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180210
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180210
• Canonical Smiles: CC1=CC=CC=C1S(=O)(=O)N
• IUPAC Name: 2-methylbenzenesulfonamide
• InChIKey: YCMLQMDWSXFTIF-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
• Isomeric SMILES: CC1=CC=CC=C1S(=O)(=O)N
• WGK Germany: 2
• RTECS: XT4900000
• PubChem CID: 6924
• Molecular Weight: 171.22
• Beilstein: 11(3)167
• Reaxy-Rn: 1102362

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Toluenes Organosulfonamides Aminosulfonyl compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Toluene - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Associated Targets(Human)

APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Carbonic anhydrase (69 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 156-158°C
• Molecular Weight: 171.220 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.035 Da
• Monoisotopic Mass: 171.035 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 217.000
• 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

References

1. Zhefei Hu, Yanhao Jiang, Panpan Cao, Yanjuan Liu, Yuefei Zhang, Wei Chen, Sheng Tang.  (2023)  Performance evaluation of 2-undecylimidazole/propyl methacrylate bifunctional silica gel for mixed-mode reversed-phase/anion-exchange chromatography.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108768]

2. Yüfang Wu, Xiaolu Zhang, Yanchao Di, Yu Kang, Li Bai.  (2017)  Solubility and Mixing Thermodynamics Properties of p-Toluenesulfonamide and o-Toluenesulfonamide in Seven Monosolvents at Different Temperatures.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.7b00714]

3. Kui Wu, Yajun Li.  (2019)  Solubility Measurement and Thermodynamic Modeling for o-Toluenesulfonamide in 16 Solvents from T = 273.15 to 323.85 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.9b00445]