5-Bromo-N-methanesulfonylpentanamide - ≥95% , CAS No.52533-64-9

CAS: 52533-64-9 Cat. No.: B1299265 Molecular Weight: 258.14

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC(=O)CCCCBr
• IUPAC Name: 5-bromo-N-methylsulfonylpentanamide
• InChIKey: LLHBJNWMKOAJDD-UHFFFAOYSA-N
• INCHI: 1S/C6H12BrNO3S/c1-12(10,11)8-6(9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)
• Molecular Weight: 258.14

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 acids and derivatives
• Alternative Parents: Aminosulfonyl compounds Carboxylic acids and derivatives Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids and derivatives. These are compounds containing a sulfonic acid or derivative, with the general structure RS(=O)2X (R=alkyl, aryl; X=any heteroatom).
• 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: 258.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 256.972 Da
• Monoisotopic Mass: 256.972 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 232.000
• 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