[2-(piperidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 75447
• Molecular Formular: C11H16BNO4S
• Molecular Mass: 269.12504
• Monoisotopic Mass: 269.0893094
• SMILES: O=S(=O)(c1c(cccc1)B(O)O)N1CCCCC1
• Canonical SMILES: OB(c1ccccc1S(=O)(=O)N1CCCCC1)O
• InChI: InChI=1S/C11H16BNO4S/c14-12(15)10-6-2-3-7-11(10)18(16,17)13-8-4-1-5-9-13/h2-3,6-7,14-15H,1,4-5,8-9H2
• InChIKey: PTSWGJSCDHDBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(piperidine-1-sulfonyl)phenylboronic acid
• Synonyms: 1-(2-Boronophenylsulphonyl)piperidine; 2-(Piperidin-1-ylsulphonyl)benzeneboronic acid 97%; 2-(Piperidin-1-ylsulfonyl)phenylboronic acid; (2-(Piperidin-1-ylsulfonyl)phenyl)boronic acid

Database IDs

• CAS Number: 957034-87-6
• MDL Number: MFCD09475844
• PubChem SID: 162040365
• PubChem CID: 44118555

CALCULATED PROPERTIES

• Acid pKa: 8.022943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4866064
• LogD (pH = 7.4): 1.3954858
• Log P: 1.4879
• Molar Refractivity: 64.6968 cm^3
• Polarizability: 27.319672 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%