4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]piperidine hydrochloride - ≥97% , CAS No.2304634-02-2

CAS: 2304634-02-2 Cat. No.: P632543 PubChem CID: 86811263

GRADE & PURITY ≥97%

Synonyms

2304634-02-2 | 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]piperidine hydrochloride | 4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzenesulfonyl]piperidine hydrochloride | (4-(PIPERIDIN-4-YLSULFONYL)PHENYL)BORONIC ACID HCL PINACOL E

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2304634-02-2 | 4-[4-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzenesulfonyl]piperidine hydrochloride | 4-[4-(4, 4, 5, 5-Tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-benzenesulfonyl]piperidine hydrochloride | (4-(PIPERIDIN-4-YLSULFONYL)PHENYL)BORONIC ACID HCL PINACOL E

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)(=O)C3CCNCC3.Cl
• IUPAC Name: 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidine;hydrochloride
• InChIKey: KENNGXOYTBZOOX-UHFFFAOYSA-N
• INCHI: 1S/C17H26BNO4S.ClH/c1-16(2)17(3,4)23-18(22-16)13-5-7-14(8-6-13)24(20,21)15-9-11-19-12-10-15;/h5-8,15,19H,9-12H2,1-4H3;1H
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)(=O)C3CCNCC3.Cl
• PubChem CID: 86811263

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Piperidines Sulfones Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Dialkylamines Azacyclic compounds Organooxygen compounds Organometalloid compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Piperidine - Boronic acid ester - 1,3,2-dioxaborolane - Sulfone - Sulfonyl - Boronic acid derivative - Secondary aliphatic amine - Secondary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Organic metalloid salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrochloride - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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: 387.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 387.144 Da
• Monoisotopic Mass: 387.144 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 527.000
• 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: 2

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