1,4-Butanesultone - ≥96% , CAS No.1633-83-6

CAS: 1633-83-6 Cat. No.: B670256 Molecular Weight: 136.17 Beilstein Registry Number: 110588 EC Number: 216-647-9

GRADE & PURITY ≥96%

Synonyms

1,2-Oxathiane 2,2-Dioxide

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1, 2-Oxathiane 2, 2-Dioxide

Specifications & Purity

≥96%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1CCS(=O)(=O)OC1
• IUPAC Name: oxathiane 2,2-dioxide
• InChIKey: MHYFEEDKONKGEB-UHFFFAOYSA-N
• INCHI: 1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2
• Isomeric SMILES: C1CCS(=O)(=O)OC1
• WGK Germany: 3
• RTECS: RP4300000
• Molecular Weight: 136.17
• Beilstein: 110588
• Reaxy-Rn: 110588
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxathianes
      • Subclass Delta sultones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxathianes
• Subclass: Delta sultones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta sultones
• Alternative Parents: Sulfonic acid esters Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta-sultone - Organosulfonic acid ester - Sulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta sultones. These are organic compounds containing a delta-sultone, an intramolecular cyclic ester of hydroxy sulfonic acid, with a SO ring bond, and four ring carbon atoms.
• 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: Miscible with chloroform and methanol. Slightly miscible with water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.464
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): >165 °C/25 mmHg
• Melt Point(°C): 12-15°C
• Molecular Weight: 136.170 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 136.019 Da
• Monoisotopic Mass: 136.019 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 153.000
• 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

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