3-Methanesulfonylcyclopentan-1-ol - ≥97% , CAS No.1339568-25-0

CAS: 1339568-25-0 Cat. No.: M946866 EC Number: 874-844-0 PubChem CID: 64725093

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1CCC(C1)O
• IUPAC Name: 3-methylsulfonylcyclopentan-1-ol
• InChIKey: OBRKSOQORKLGDB-UHFFFAOYSA-N
• INCHI: 1S/C6H12O3S/c1-10(8,9)6-3-2-5(7)4-6/h5-7H,2-4H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1CCC(C1)O
• Alternate CAS: 1339568-25-0
• PubChem CID: 64725093

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclopentanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclopentanols
• Alternative Parents: Sulfones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclopentanol - Sulfonyl - Sulfone - Cyclic alcohol - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclopentanols. These are compounds containing a cyclopentane ring that carries an alcohol 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

Chemical and Physical Properties

• Molecular Weight: 164.220 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.051 Da
• Monoisotopic Mass: 164.051 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 202.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1