1H-Isoindole-1,3(2H)-dione, 2-[3-[[(4-methylphenyl)sulfonyl]oxy]propyl]- , CAS No.14131890

CAS: 14131890 Cat. No.: H962235 Peso molecular: 359.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)OCCCN2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 3-(1,3-dioxoisoindol-2-yl)propyl 4-methylbenzenesulfonate
• InChIKey: HXCZYABFGDIBGE-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO5S/c1-13-7-9-14(10-8-13)25(22,23)24-12-4-11-19-17(20)15-5-2-3-6-16(15)18(19)21/h2-3,5-10H,4,11-12H2,1H3
• Peso molecular: 359.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: p-Methylbenzenesulfonates Benzenesulfonate esters Tosyl compounds Isoindoles Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters N-substituted carboxylic acid imides Sulfonyls Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Isoindole - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Organosulfonic acid ester - Benzenoid - Carboxylic acid imide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 359.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 359.083 Da
• Monoisotopic Mass: 359.083 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 579.000
• 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