[2-(ethanesulfinyl)phenyl]boronic acid

• ChemBase ID: 291168
• Molecular Formular: C8H11BO3S
• Molecular Mass: 198.04714
• Monoisotopic Mass: 198.05219561
• SMILES: O=S(c1ccccc1B(O)O)CC
• Canonical SMILES: CCS(=O)c1ccccc1B(O)O
• InChI: InChI=1S/C8H11BO3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: VAVMNEMOXWUMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(ethanesulfinyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(ethanesulfinyl)phenylboronic acid
• Synonyms: (2-(Ethylsulfinyl)phenyl)boronic acid

Database IDs

• CAS Number: 1072952-11-4
• MDL Number: MFCD03095262
• PubChem SID: 180676699
• PubChem CID: 44754899

CALCULATED PROPERTIES

• Acid pKa: 8.387194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6868403
• LogD (pH = 7.4): 0.64504296
• Log P: 0.6874
• Molar Refractivity: 49.6859 cm^3
• Polarizability: 20.81709 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%