2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid - ≥95% , CAS No.109029-95-0

CAS: 109029-95-0 Cat. No.: C1071365 Molecular Weight: 303.76 EC Number: 899-554-1 PubChem CID: 767893

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O
• IUPAC Name: 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid
• InChIKey: RYCLZKQOCUAPMF-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
• Isomeric SMILES: C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O
• PubChem CID: 767893
• Molecular Weight: 303.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzenesulfonyl compounds Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Piperidines Organosulfonamides Aryl chlorides Vinylogous halides Sulfonyls Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Organopnictogen compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Organosulfonic acid amide - Vinylogous halide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 303.760 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 303.033 Da
• Monoisotopic Mass: 303.033 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 428.000
• 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