[2-methoxy-6-(methylsulfanyl)phenyl]boronic acid

• ChemBase ID: 812338
• Molecular Formular: C8H11BO3S
• Molecular Mass: 198.04714
• Monoisotopic Mass: 198.05219561
• SMILES: B(O)(O)c1c(cccc1SC)OC
• Canonical SMILES: COc1cccc(c1B(O)O)SC
• InChI: InChI=1S/C8H11BO3S/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5,10-11H,1-2H3
• InChIKey: HAKDOFJXXGDZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-6-(methylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methoxy-6-(methylsulfanyl)phenylboronic acid
• Synonyms: 2-METHOXY-6-METHYLTHIOPHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.222168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0415819
• LogD (pH = 7.4): 1.9817655
• Log P: 2.0424
• Molar Refractivity: 49.8256 cm^3
• Polarizability: 20.942177 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%