{2-methoxy-5-[(methylsulfanyl)methyl]phenyl}boronic acid

• ChemBase ID: 274844
• Molecular Formular: C9H13BO3S
• Molecular Mass: 212.07372
• Monoisotopic Mass: 212.06784568
• SMILES: c1(B(O)O)c(ccc(c1)CSC)OC
• Canonical SMILES: CSCc1ccc(c(c1)B(O)O)OC
• InChI: InChI=1S/C9H13BO3S/c1-13-9-4-3-7(6-14-2)5-8(9)10(11)12/h3-5,11-12H,6H2,1-2H3
• InChIKey: QPIGKHKCFPRYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-methoxy-5-[(methylsulfanyl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-methoxy-5-[(methylsulfanyl)methyl]phenylboronic acid
• Synonyms: {2-methoxy-5-[(methylsulfanyl)methyl]phenyl}boranediol

Database IDs

• MDL Number: MFCD14687399
• PubChem SID: 164330754
• PubChem CID: 54593395

CALCULATED PROPERTIES

• Acid pKa: 8.398368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1095545
• LogD (pH = 7.4): 2.0687702
• Log P: 2.1101
• Molar Refractivity: 54.5622 cm^3
• Polarizability: 22.79282 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.262

Product Information

• Purity: 95%