3-Benzyl-1,2-oxathiolane 2,2-dioxide - ≥95% , CAS No.75732-43-3

CAS: 75732-43-3 Cat. No.: B194929 Molecular Weight: 212.27

GRADE & PURITY ≥95%

Synonyms

3-benzyl-1,2-oxathiolane 2,2-dioxide | 3-benzyl-1,2-oxathiolane-2,2-dione | SCHEMBL5505539 | AMY39200 | DTXSID80300792 | MFCD26127371 | NSC139011 | NSC-139011 | 3-benzyl-[1,2]oxathiolane 2,2-dioxide | DS-9936 | 3-benzyl-1,2-oxathiolane2,2-dioxide | AKOS02

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-benzyl-1, 2-oxathiolane 2, 2-dioxide | 3-benzyl-1, 2-oxathiolane-2, 2-dione | SCHEMBL5505539 | AMY39200 | DTXSID80300792 | MFCD26127371 | NSC139011 | NSC-139011 | 3-benzyl-[1, 2]oxathiolane 2, 2-dioxide | DS-9936 | 3-benzyl-1, 2-oxathiolane2, 2-dioxide | AKOS02

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COS(=O)(=O)C1CC2=CC=CC=C2
• IUPAC Name: 3-benzyloxathiolane 2,2-dioxide
• InChIKey: YMDYPJRCONIRKH-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3S/c11-14(12)10(6-7-13-14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• Isomeric SMILES: C1COS(=O)(=O)C1CC2=CC=CC=C2
• Molecular Weight: 212.27
• Reaxy-Rn: 4413226
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4413226&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxathiolanes
      • Subclass Gamma sultones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxathiolanes
• Subclass: Gamma sultones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma sultones
• Alternative Parents: Sulfonic acid esters Organosulfonic acid esters Benzene and substituted derivatives Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Gamma-sultone - Benzenoid - Organosulfonic acid ester - Sulfonic acid ester - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma sultones. These are organic compounds containing a gamma-sultone, a Intramolecular cyclic ester of hydroxy sulfonic acid, with a SO ring bond, and three 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

• Molecular Weight: 212.270 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 212.051 Da
• Monoisotopic Mass: 212.051 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 272.000
• 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