3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid - ≥95% , CAS No.775310-75-3

CAS: 775310-75-3 Cat. No.: D1295675 Molecular Weight: 321.31 EC Number: 997-120-7

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid
• InChIKey: MZAMQYQULKHFKP-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO6S/c16-14(17)9-2-1-3-11(6-9)22(18,19)15-10-4-5-12-13(7-10)21-8-20-12/h1-7,15H,8H2,(H,16,17)
• Molecular Weight: 321.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzoic acids Benzodioxoles Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzodioxole - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organoheterocyclic compound - Oxacycle - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 321.310 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 321.031 Da
• Monoisotopic Mass: 321.031 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 516.000
• 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