Benzyl 3-(mesyloxy)cyclobutanecarboxylate , CAS No.929913-27-9

CAS: 929913-27-9 Cat. No.: B954119 Molecular Weight: 284.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)OC1CC(C1)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 3-methylsulfonyloxycyclobutane-1-carboxylate
• InChIKey: YFXWCFIJYNAMMJ-UHFFFAOYSA-N
• INCHI: 1S/C13H16O5S/c1-19(15,16)18-12-7-11(8-12)13(14)17-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
• Molecular Weight: 284.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Organosulfonic acid ester - Sulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 284.330 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 284.072 Da
• Monoisotopic Mass: 284.072 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 399.000
• 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