1,3-Benzodioxol-5-ylmethyl 4-(1-piperidinylsulfonyl)benzoate , CAS No.324774-13-2

CAS: 324774-13-2 Cat. No.: B1295617 Peso molecular: 403.5

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC3=CC4=C(C=C3)OCO4
• IUPAC Name: 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate
• InChIKey: DEFUTOXWHBKSOC-UHFFFAOYSA-N
• INCHI: 1S/C20H21NO6S/c22-20(25-13-15-4-9-18-19(12-15)27-14-26-18)16-5-7-17(8-6-16)28(23,24)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13-14H2
• Peso molecular: 403.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzodioxoles Benzoyl derivatives Piperidines Organosulfonamides Sulfonyls Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzoate ester - Benzodioxole - Benzenesulfonyl group - Benzoyl - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 403.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 403.109 Da
• Monoisotopic Mass: 403.109 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 634.000
• 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