{4-[(methoxymethyl)sulfanyl]phenyl}boronic acid

• ChemBase ID: 812755
• Molecular Formular: C8H11BO3S
• Molecular Mass: 198.04714
• Monoisotopic Mass: 198.05219561
• SMILES: B(O)(O)c1ccc(cc1)SCOC
• Canonical SMILES: COCSc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H11BO3S/c1-12-6-13-8-4-2-7(3-5-8)9(10)11/h2-5,10-11H,6H2,1H3
• InChIKey: VWZLCFRKACUMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(methoxymethyl)sulfanyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(methoxymethyl)sulfanyl]phenylboronic acid
• Synonyms: 4-(METHOXYMETHYLTHIO)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-17-0

CALCULATED PROPERTIES

• Acid pKa: 8.732082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.211447
• LogD (pH = 7.4): 2.1920455
• Log P: 2.2117
• Molar Refractivity: 49.5498 cm^3
• Polarizability: 20.958357 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%