4-(Piperidin-1-ylsulfonyl)-2-trifluoromethylphenylboronic acid - ≥97% , CAS No.2096339-82-9

CAS: 2096339-82-9 Cat. No.: P1005761 Molecular Weight: 337.13 PubChem CID: 53216578

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(F)(F)F)(O)O
• IUPAC Name: [4-piperidin-1-ylsulfonyl-2-(trifluoromethyl)phenyl]boronic acid
• InChIKey: NZVMEYITTREHFC-UHFFFAOYSA-N
• INCHI: 1S/C12H15BF3NO4S/c14-12(15,16)10-8-9(4-5-11(10)13(18)19)22(20,21)17-6-2-1-3-7-17/h4-5,8,18-19H,1-3,6-7H2
• Isomeric SMILES: B(C1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(F)(F)F)(O)O
• PubChem CID: 53216578
• Molecular Weight: 337.13

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: Trifluoromethylbenzenes Benzenesulfonyl compounds Piperidines Organosulfonamides Sulfonyls Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 337.130 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 337.077 Da
• Monoisotopic Mass: 337.077 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 474.000
• 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

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