Azetidin-3-yl methanesulfonate hydrochloride - ≥97% , CAS No.36476-89-8

CAS: 36476-89-8 Cat. No.: A1329421 Molecular Weight: 187.65 PubChem CID: 11974881

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)OC1CNC1.Cl
• IUPAC Name: azetidin-3-yl methanesulfonate;hydrochloride
• InChIKey: NPTBMYLQOZSOQT-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO3S.ClH/c1-9(6,7)8-4-2-5-3-4;/h4-5H,2-3H2,1H3;1H
• Isomeric SMILES: CS(=O)(=O)OC1CNC1.Cl
• PubChem CID: 11974881
• Molecular Weight: 187.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acid esters
• Alternative Parents: Sulfonic acid esters Sulfonyls Methanesulfonates Azetidines Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Sulfonyl - Azetidine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Hydrochloride - Amine - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
• 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: 187.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 187.007 Da
• Monoisotopic Mass: 187.007 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 176.000
• 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: 2

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