3-Sulfolene - ≥98%(GC) , CAS No.77-79-2

CAS: 77-79-2 Cat. No.: S161353 Molecular Weight: 118.15 Beilstein Registry Number: 107004 EC Number: 201-059-7 PubChem CID: 6498

GRADE & PURITY ≥98%(GC)

Synonyms

NSC 48532 | Z57161872 | NSC119477 | NSC-119477 | Q601018 | Thiophene,5-dihydro-, 1,1-dioxide | 2,5-dihydrothiophene s,s-dioxide | 2,5-Dihydrothiophene, 1,1-dioxide | Butadiene sulfone, 98% | NCGC00256473-01 | SCHEMBL93157 | Sulfolene | F74854 | Tox21_2015

Storage

Room temperature

Shipped In

Normal

Overview

Butadiene sulfone is a β, γ-unsaturated cyclic sulfone that can switch from solvent to 1,3-butadiene and sulfur dioxide in the presence of water. It is commonly used as a building block especially in the synthesis of functionalized dienes, through alkylation, deprotonation, and cheletropic SO2 removal. 

Specifications

Synonyms

NSC 48532 | Z57161872 | NSC119477 | NSC-119477 | Q601018 | Thiophene, 5-dihydro-, 1, 1-dioxide | 2, 5-dihydrothiophene s, s-dioxide | 2, 5-Dihydrothiophene, 1, 1-dioxide | Butadiene sulfone, 98% | NCGC00256473-01 | SCHEMBL93157 | Sulfolene | F74854 | Tox21_2015

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180078
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180078
• Canonical Smiles: C1C=CCS1(=O)=O
• IUPAC Name: 2,5-dihydrothiophene 1,1-dioxide
• InChIKey: MBDNRNMVTZADMQ-UHFFFAOYSA-N
• INCHI: 1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
• Isomeric SMILES: C1C=CCS1(=O)=O
• WGK Germany: 1
• RTECS: XM9100000
• PubChem CID: 6498
• Molecular Weight: 118.15
• Beilstein: 107004
• Reaxy-Rn: 107004

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydrothiophenes
• Alternative Parents: Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfone - 2,5-dihydrothiophene - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
• 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

• Solubility: Soluble in water, ethanol, benzene, ether.
• Flash Point(°F): 233°F
• Flash Point(°C): 112 ℃
• Melt Point(°C): 63.0to67.0℃
• Molecular Weight: 118.160 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 118.009 Da
• Monoisotopic Mass: 118.009 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 156.000
• 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

References

1. Xialin Chen, Jin Qi, Boyang Yu.  (2017)  Quantitative analysis of salvianolic acids, ginsenosides and borneols using 1H qNMR for quality control of compound Danshen dripping pills.  Analytical Methods,  9  (38): (5580-5585).  [PMID:] [10.1039/C7AY00938K]