(2-methyl-5-trifluoromethanesulfonylphenyl)boronic acid

• ChemBase ID: 291013
• Molecular Formular: C8H8BF3O4S
• Molecular Mass: 268.0179296
• Monoisotopic Mass: 268.0188448
• SMILES: O=S(=O)(c1ccc(C)c(B(O)O)c1)C(F)(F)F
• Canonical SMILES: OB(c1cc(ccc1C)S(=O)(=O)C(F)(F)F)O
• InChI: InChI=1S/C8H8BF3O4S/c1-5-2-3-6(4-7(5)9(13)14)17(15,16)8(10,11)12/h2-4,13-14H,1H3
• InChIKey: ZYVAJJOEQOUMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-5-trifluoromethanesulfonylphenyl)boronic acid
• IUPAC Traditional name: 2-methyl-5-trifluoromethanesulfonylphenylboronic acid
• Synonyms: (2-Methyl-5-((trifluoromethyl)sulfonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1150114-49-0
• PubChem SID: 180676544
• PubChem CID: 46739491

CALCULATED PROPERTIES

• Acid pKa: 8.563541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.996927
• LogD (pH = 7.4): 2.9686272
• Log P: 2.9973
• Molar Refractivity: 49.4783 cm^3
• Polarizability: 20.867216 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%