[4-(oxan-2-ylsulfanyl)phenyl]boronic acid

• ChemBase ID: 810339
• Molecular Formular: C11H15BO3S
• Molecular Mass: 238.111
• Monoisotopic Mass: 238.08349574
• SMILES: B(O)(O)c1ccc(cc1)SC1OCCCC1
• Canonical SMILES: OB(c1ccc(cc1)SC1CCCCO1)O
• InChI: InChI=1S/C11H15BO3S/c13-12(14)9-4-6-10(7-5-9)16-11-3-1-2-8-15-11/h4-7,11,13-14H,1-3,8H2
• InChIKey: QZDAYZLVCKIOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxan-2-ylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(oxan-2-ylsulfanyl)phenylboronic acid
• Synonyms: 4-(TETRAHYDRO-2H-PYRAN-2-YLSULFANYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1196396-43-6

CALCULATED PROPERTIES

• Acid pKa: 8.728769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.685645
• LogD (pH = 7.4): 2.6660984
• Log P: 2.6859
• Molar Refractivity: 61.6369 cm^3
• Polarizability: 25.752623 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%