Isopropyl Methyl Sulfone - ≥97% , CAS No.4853-74-1

CAS: 4853-74-1 Cat. No.: I157635 Formula: C₄H₁₀O₂S Molecular Weight: 122.18 Beilstein Registry Number: 1(4)1501

GRADE & PURITY ≥97%

Synonyms

2-(Methylsulphonyl)propane | I0484 | MFCD00050415 | D91166 | Isopropyl methyl sulphone | 2-METHANESULFONYLPROPANE | BS-23586 | Isopropyl Methyl Sulfone | FT-0713909 | SCHEMBL92892 | 2-(Methylsulfonyl)propane | DTXSID80197548 | 2-(Methylsulfonyl)propane #

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

2-(Methylsulphonyl)propane | I0484 | MFCD00050415 | D91166 | Isopropyl methyl sulphone | 2-METHANESULFONYLPROPANE | BS-23586 | Isopropyl Methyl Sulfone | FT-0713909 | SCHEMBL92892 | 2-(Methylsulfonyl)propane | DTXSID80197548 | 2-(Methylsulfonyl)propane #

Specifications & Purity

≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)S(=O)(=O)C
• IUPAC Name: 2-methylsulfonylpropane
• InChIKey: VTWYQAQIXXAXOR-UHFFFAOYSA-N
• INCHI: 1S/C4H10O2S/c1-4(2)7(3,5)6/h4H,1-3H3
• Isomeric SMILES: CC(C)S(=O)(=O)C
• Molecular Weight: 122.18
• Beilstein: 1(4)1501
• Reaxy-Rn: 1742934
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1742934&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfonyls
• Subclass: Sulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.45
• Flash Point(°C): 95 °C
• Molecular Weight: 122.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 122.04 Da
• Monoisotopic Mass: 122.04 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 126.000
• 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