[4-methanesulfonyl-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 292170
• Molecular Formular: C8H8BF3O4S
• Molecular Mass: 268.0179296
• Monoisotopic Mass: 268.0188448
• SMILES: FC(c1cc(S(=O)(=O)C)ccc1B(O)O)(F)F
• Canonical SMILES: OB(c1ccc(cc1C(F)(F)F)S(=O)(=O)C)O
• InChI: InChI=1S/C8H8BF3O4S/c1-17(15,16)5-2-3-7(9(13)14)6(4-5)8(10,11)12/h2-4,13-14H,1H3
• InChIKey: KRVRNINHXGLIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methanesulfonyl-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-methanesulfonyl-2-(trifluoromethyl)phenylboronic acid
• Synonyms: (4-(Methylsulfonyl)-2-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1072946-16-7
• MDL Number: MFCD10699623
• PubChem SID: 180677701
• PubChem CID: 46738830

CALCULATED PROPERTIES

• Acid pKa: 8.086767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2932829
• LogD (pH = 7.4): 1.2135311
• Log P: 1.2944
• Molar Refractivity: 50.5808 cm^3
• Polarizability: 20.920588 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%