(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl 4-methylbenzenesulfonate - ≥95% , CAS No.1094-91-3

CAS: 1094-91-3 Cat. No.: D1329091 Molecular Weight: 320.36 PubChem CID: 4522296

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)S(=O)(=O)OCC2COC3=CC=CC=C3O2
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 4-methylbenzenesulfonate
• InChIKey: OTGAYUCEDFKLHW-UHFFFAOYSA-N
• INCHI: 1S/C16H16O5S/c1-12-6-8-14(9-7-12)22(17,18)20-11-13-10-19-15-4-2-3-5-16(15)21-13/h2-9,13H,10-11H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=CC=CC=C3O2
• PubChem CID: 4522296
• Molecular Weight: 320.36

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: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzo-1,4-dioxanes Benzenesulfonyl compounds Arylsulfonic acids and derivatives Alkyl aryl ethers Para dioxins Organosulfonic acid esters Sulfonyls Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Benzo-1,4-dioxane - Benzodioxane - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Alkyl aryl ether - Toluene - Para-dioxin - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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: 320.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 320.072 Da
• Monoisotopic Mass: 320.072 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1