[2-(4-Methylphenoxy)phenyl]sulfonyl chloride - ≥95% , CAS No.206262-15-9

CAS: 206262-15-9 Cat. No.: M1030430 PubChem CID: 5187143

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)OC2=CC=CC=C2S(=O)(=O)Cl
• IUPAC Name: 2-(4-methylphenoxy)benzenesulfonyl chloride
• InChIKey: QPHZJYGOAUUJHA-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClO3S/c1-10-6-8-11(9-7-10)17-12-4-2-3-5-13(12)18(14,15)16/h2-9H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)OC2=CC=CC=C2S(=O)(=O)Cl
• PubChem CID: 5187143

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzenesulfonyl chlorides Phenoxy compounds Phenol ethers Toluenes Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzenesulfonyl chloride - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: 282.740 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 282.012 Da
• Monoisotopic Mass: 282.012 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 355.000
• 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