3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid - ≥95% , CAS No.415712-97-9

CAS: 415712-97-9 Cat. No.: M1046104 PubChem CID: 2842864

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: CC1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
• InChIKey: PFADICZLFNMCQX-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO4S/c1-10-5-7-14(8-6-10)19(17,18)12-4-2-3-11(9-12)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16)
• Isómeros SMILES: CC1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
• PubChem CID: 2842864

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: Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Piperidines Organosulfonamides Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - 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: 283.350 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 283.088 Da
• Monoisotopic Mass: 283.088 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 420.000
• 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