p-Toluenesulfonic Anhydride - ≥95%(T) , CAS No.4124-41-8

CAS: 4124-41-8 Cat. No.: P160099 Molecular Weight: 326.38 Beilstein Registry Number: 2223700 EC Number: 223-926-9 PubChem CID: 77773

GRADE & PURITY ≥95%(T)

Synonyms

(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate | 4-Methylbenzenesulfonic anhydride | 4-Toluenesulfonic anhydride | Toluene-p-sulphonic anhydride | 4-toluenesulfonic acid anhydride|p-toluene sulfonic anhydride

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

p-Toluenesulfonic anhydride acts as electrophilic species and activates 2-deoxy-sugar hemiacetals in situ, which reacts stereoselectively with nucleophilic acceptors to afford β-anomers.
p-Toluenesulfonic anhydride has been employed as reagent in palladium-catalyzed allylic alkenylation of allylic alcohols with n-butyl acrylate.

Specifications

Synonyms

(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate | 4-Methylbenzenesulfonic anhydride | 4-Toluenesulfonic anhydride | Toluene-p-sulphonic anhydride | 4-toluenesulfonic acid anhydride | p-toluene sulfonic anhydride

Specifications & Purity

≥95%(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%(T)

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OS(=O)(=O)C2=CC=C(C=C2)C
• IUPAC Name: (4-methylphenyl)sulfonyl 4-methylbenzenesulfonate
• InChIKey: PDVFSPNIEOYOQL-UHFFFAOYSA-N
• INCHI: 1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OS(=O)(=O)C2=CC=C(C=C2)C
• WGK Germany: 3
• PubChem CID: 77773
• Molecular Weight: 326.38
• Beilstein: 2223700
• Reaxy-Rn: 2223702

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Sulfonyls Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Toluene - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

• Sensitivity: light and moisture and air sensitive
• Melt Point(°C): 121-127°C
• Molecular Weight: 326.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 326.028 Da
• Monoisotopic Mass: 326.028 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 475.000
• 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