3-(((Pyridin-3-yl)methyl)sulfamoyl)benzoic acid - ≥95% , CAS No.733031-16-8

CAS: 733031-16-8 Cat. No.: P1034954 Número EC: 874-088-1 PubChem CID: 2452319

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(=CC(=C1)S(=O)(=O)NCC2=CN=CC=C2)C(=O)O
• IUPAC Name: 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
• InChIKey: NWCVQSMJDGOZBY-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
• Isómeros SMILES: C1=CC(=CC(=C1)S(=O)(=O)NCC2=CN=CC=C2)C(=O)O
• CAS alternativo: 733031-16-8
• PubChem CID: 2452319

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Pyridinium derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organic salts Organic zwitterions Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Pyridine - Pyridinium - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organopnictogen compound - Organic oxide - Organic salt - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 292.310 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 292.052 Da
• Monoisotopic Mass: 292.052 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 432.000
• 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