3-Oxetanyl p-Toluenesulfonate - ≥98%(GC) , CAS No.26272-83-3

CAS: 26272-83-3 Cat. No.: O160004 Molecular Weight: 228.26 EC Number: 837-979-6

GRADE & PURITY ≥98%(GC)

Synonyms

PB16036 | 3-OXETANOL, 3-(4-METHYLBENZENESULFONATE) | UMFWNFVHKAJOSE-UHFFFAOYSA-N | NCGC00015589-04 | oxetan-3-yl 4-methylbenzene-1-sulfonate | A818354 | DTXSID00522636 | FT-0649481 | P-TOLUENESULFONIC ACID 3-OXETANYL ESTER | 3-Oxetanyl tosylate | 3-Tosylo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

PB16036 | 3-OXETANOL, 3-(4-METHYLBENZENESULFONATE) | UMFWNFVHKAJOSE-UHFFFAOYSA-N | NCGC00015589-04 | oxetan-3-yl 4-methylbenzene-1-sulfonate | A818354 | DTXSID00522636 | FT-0649481 | P-TOLUENESULFONIC ACID 3-OXETANYL ESTER | 3-Oxetanyl tosylate | 3-Tosylo

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504767348
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767348
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC2COC2
• IUPAC Name: oxetan-3-yl 4-methylbenzenesulfonate
• InChIKey: UMFWNFVHKAJOSE-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-9-6-13-7-9/h2-5,9H,6-7H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2COC2
• Molecular Weight: 228.26
• Reaxy-Rn: 1379590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1379590&ln=

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 Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Oxetanes Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Oxetane - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic 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

• Sensitivity: Air sensitive
• Boil Point(°C): 372 °C
• Melt Point(°C): 83 °C
• Molecular Weight: 228.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 228.046 Da
• Monoisotopic Mass: 228.046 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 294.000
• 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