P-Toluenesulfonyl Azide - ≥99%, 75% in ethyl acetate solution , CAS No.941-55-9

CAS: 941-55-9 Cat. No.: P305014 Molecular Weight: 197.22 EC Number: 213-381-5 PubChem CID: 13661

GRADE & PURITY ≥99%, 75% in ethyl acetate solution

Synonyms

p-Tolylsulfonyl azide | AB04417 | TOLUENESULFONAZIDE, P- | 4-methylbenzene-1-sulfonyl azide | N-diazo-4-methylbenzenesulfonamide | AKOS009237058 | J-524062 | p-Tosyl azide | AMY19090 | MFCD00180767 | Azido-p-toluenesulfonic acid | tosylazide | toluene-p-s

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Tolylsulfonyl azide | AB04417 | TOLUENESULFONAZIDE, P- | 4-methylbenzene-1-sulfonyl azide | N-diazo-4-methylbenzenesulfonamide | AKOS009237058 | J-524062 | p-Tosyl azide | AMY19090 | MFCD00180767 | Azido-p-toluenesulfonic acid | tosylazide | toluene-p-s

Specifications & Purity

≥99%, 75% in ethyl acetate solution

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N=[N+]=[N-]
• IUPAC Name: N-diazo-4-methylbenzenesulfonamide
• InChIKey: NDLIRBZKZSDGSO-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N=[N+]=[N-]
• PubChem CID: 13661
• Molecular Weight: 197.22

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: Tosyl compounds Benzenesulfonyl compounds Sulfonyl azides Organosulfonic acids and derivatives Organic azides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonamide - Benzenesulfonyl group - Sulfonyl azide - Toluene - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic azide - 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

Chemical and Physical Properties

• Molecular Weight: 197.220 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 197.026 Da
• Monoisotopic Mass: 197.026 Da
• Topological Polar Surface Area: 56.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Ming Zhang, Lingyan Liu, Weixing Chang, Jing Li.  (2015)  Controllable and Reversible Dimple-Shaped Aggregates Induced by Macrocyclic Recognition Effect.  LANGMUIR,      [PMID:26609556] [10.1021/acs.langmuir.5b03865]