(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methanesulfonyl chloride - ≥95% , CAS No.61271-03-2

CAS: 61271-03-2 Cat. No.: D953146 Peso molecular: 259.67 PubChem CID: 21315191

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)N(C2=O)CS(=O)(=O)Cl
• IUPAC Name: (1,3-dioxoisoindol-2-yl)methanesulfonyl chloride
• InChIKey: QUOUYGNYUWEZGO-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClNO4S/c10-16(14,15)5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CS(=O)(=O)Cl
• PubChem CID: 21315191
• Peso molecular: 259.67

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: Isoindoles N-substituted carboxylic acid imides Benzenoids Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives 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 - Carboxylic acid imide - Organic sulfonic acid or derivatives - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - 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
• 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: 259.670 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 258.971 Da
• Monoisotopic Mass: 258.971 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 403.000
• 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