3-(2,3-Dihydro-1,4-benzodioxine-6-sulfonamido)benzoic acid - ≥95% , CAS No.379257-04-2

CAS: 379257-04-2 Cat. No.: D1025610 Peso molecular: 335.300 Número EC: 850-386-7

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: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NC3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid
• InChIKey: ZOJIHMPEOUAVKG-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO6S/c17-15(18)10-2-1-3-11(8-10)16-23(19,20)12-4-5-13-14(9-12)22-7-6-21-13/h1-5,8-9,16H,6-7H2,(H,17,18)
• Peso molecular: 335.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzo-1,4-dioxanes Benzoic acids Benzoyl derivatives Alkyl aryl ethers Para dioxins Organosulfonamides Aminosulfonyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxane - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Alkyl aryl ether - Para-dioxin - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 335.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 335.046 Da
• Monoisotopic Mass: 335.046 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 531.000
• 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