(6-methanesulfonylpyridin-3-yl)boronic acid

• ChemBase ID: 290712
• Molecular Formular: C6H8BNO4S
• Molecular Mass: 201.00802
• Monoisotopic Mass: 201.02670914
• SMILES: O=S(=O)(c1ccc(B(O)O)cn1)C
• Canonical SMILES: OB(c1ccc(nc1)S(=O)(=O)C)O
• InChI: InChI=1S/C6H8BNO4S/c1-13(11,12)6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3
• InChIKey: OBWIRUCBMIYFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methanesulfonylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-methanesulfonylpyridin-3-ylboronic acid
• Synonyms: (6-(Methylsulfonyl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1088496-41-6
• PubChem SID: 180676243
• PubChem CID: 53216744

CALCULATED PROPERTIES

• Acid pKa: 8.127185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20271793
• LogD (pH = 7.4): -0.27595487
• Log P: -0.2017
• Molar Refractivity: 42.7637 cm^3
• Polarizability: 18.718765 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%