[2-(methylsulfanyl)-5-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 99967
• Molecular Formular: C8H8BF3O3S
• Molecular Mass: 252.0185296
• Monoisotopic Mass: 252.02393018
• SMILES: S(c1c(cc(cc1)OC(F)(F)F)B(O)O)C
• Canonical SMILES: CSc1ccc(cc1B(O)O)OC(F)(F)F
• InChI: InChI=1S/C8H8BF3O3S/c1-16-7-3-2-5(15-8(10,11)12)4-6(7)9(13)14/h2-4,13-14H,1H3
• InChIKey: RYFVCYILRFDPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfanyl)-5-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(trifluoromethoxy)phenylboronic acid
• Synonyms: 2-(Methylthio)-5-(trifluoromethoxy)benzeneboronic acid

Database IDs

• MDL Number: MFCD09800888
• PubChem SID: 162086213
• PubChem CID: 44717722

CALCULATED PROPERTIES

• Acid pKa: 8.406976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9770653
• LogD (pH = 7.4): 3.9370449
• Log P: 3.9776
• Molar Refractivity: 46.4327 cm^3
• Polarizability: 20.389063 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant