(4S)-Methyl-[1,3,2]dioxathiolane 2,2-dioxide - ≥95% , CAS No.174953-30-1

CAS: 174953-30-1 Cat. No.: S1339875 Peso molecular: 138.14 PubChem CID: 10942500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1COS(=O)(=O)O1
• IUPAC Name: (4S)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide
• InChIKey: OQXNUCOGMMHHNA-VKHMYHEASA-N
• INCHI: 1S/C3H6O4S/c1-3-2-6-8(4,5)7-3/h3H,2H2,1H3/t3-/m0/s1
• Isómeros SMILES: C[C@H]1COS(=O)(=O)O1
• PubChem CID: 10942500
• Peso molecular: 138.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic sulfuric acids and derivatives
      • Subclass Sulfuric acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic sulfuric acids and derivatives
• Subclass: Sulfuric acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfuric acid diesters
• Alternative Parents: Dioxathiolanes Alkyl sulfates Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfuric acid diester - Alkyl sulfate - Dioxathiolane - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
• 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: 138.140 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 137.999 Da
• Monoisotopic Mass: 137.999 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 164.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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