N-(4-iodophenyl)ethanesulfonamide , CAS No.61738-45-2

CAS: 61738-45-2 Cat. No.: N977265 Fórmula: C₈H₁₀INO₂S Peso molecular: 311.140

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: CCS(=O)(=O)NC1=CC=C(C=C1)I
• IUPAC Name: N-(4-iodophenyl)ethanesulfonamide
• InChIKey: BPSBEDNRJIYKAQ-UHFFFAOYSA-N
• INCHI: 1S/C8H10INO2S/c1-2-13(11,12)10-8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3
• Peso molecular: 311.140

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Iodobenzenes Organosulfonamides Organic sulfonamides Aryl iodides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organosulfonic acid or derivatives - Sulfonyl - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Propriedades químicas e físicas

• Peso molecular: 311.140 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 310.948 Da
• Monoisotopic Mass: 310.948 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 239.000
• 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