Taltrimide , CAS No.81428-04-8

CAS: 81428-04-8 Cat. No.: T1051661 分子式: C₁₃H₁₆N₂O₄S 分子量: 296.340

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CC(C)NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylethanesulfonamide
• InChIKey: NZKNHIQZWSVJGP-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O4S/c1-9(2)14-20(18,19)8-7-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6,9,14H,7-8H2,1-2H3
• 分子量: 296.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Organosulfonamides Organic sulfonamides N-substituted carboxylic acid imides Benzenoids Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Carboxylic acid imide, n-substituted - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Carboxylic acid imide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

化学的性質と物理的性質

• 分子量: 296.340 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 296.083 Da
• Monoisotopic Mass: 296.083 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 471.000
• 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