[3-(methylsulfanyl)-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 99898
• Molecular Formular: C8H8BF3O2S
• Molecular Mass: 236.0191296
• Monoisotopic Mass: 236.02901556
• SMILES: B(c1cc(cc(c1)C(F)(F)F)SC)(O)O
• Canonical SMILES: CSc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H8BF3O2S/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3
• InChIKey: XIGZIOYWOLFBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methylsulfanyl)-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(methylsulfanyl)-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-(Methylthio)-5-(trifluoromethyl)benzeneboronic acid 98%

Database IDs

• MDL Number: MFCD09800876
• PubChem SID: 162086145
• PubChem CID: 44717693

CALCULATED PROPERTIES

• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.5981245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1775556
• LogD (pH = 7.4): 3.151357
• Log P: 3.1779
• Molar Refractivity: 49.3361 cm^3
• Polarizability: 19.60238 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant