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

CAS: 75732-43-3 Cat. No.: B194929 Peso molecular: 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

Sinónimos

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

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C1COS(=O)(=O)C1CC2=CC=CC=C2
• Peso molecular: 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
    • Clase Oxathiolanes
      • Subclass Gamma sultones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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