3-[(4-Benzylpiperidin-1-yl)sulfonyl]benzoic acid - ≥95% , CAS No.731826-52-1

CAS: 731826-52-1 Cat. No.: B1018256 Molecular Weight: 359.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid
• InChIKey: VCMZMJVAZJSIKQ-UHFFFAOYSA-N
• INCHI: 1S/C19H21NO4S/c21-19(22)17-7-4-8-18(14-17)25(23,24)20-11-9-16(10-12-20)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,21,22)
• Molecular Weight: 359.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives 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: 4-benzylpiperidine - Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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: 359.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 359.119 Da
• Monoisotopic Mass: 359.119 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 542.000
• 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