(2-sulfanylphenyl)boronic acid

• ChemBase ID: 289231
• Molecular Formular: C6H7BO2S
• Molecular Mass: 153.99458
• Monoisotopic Mass: 154.02598086
• SMILES: Sc1ccccc1B(O)O
• Canonical SMILES: OB(c1ccccc1S)O
• InChI: InChI=1S/C6H7BO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,8-10H
• InChIKey: RADLTTWFPYPHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-sulfanylphenyl)boronic acid
• IUPAC Traditional name: 2-sulfanylphenylboronic acid
• Synonyms: (2-Mercaptophenyl)boronic acid

Database IDs

• CAS Number: 352526-00-2
• PubChem SID: 180674762
• PubChem CID: 4374266

CALCULATED PROPERTIES

• Acid pKa: 5.6631656
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5072871
• LogD (pH = 7.4): 0.37819195
• Log P: 1.7261
• Molar Refractivity: 38.6133 cm^3
• Polarizability: 16.574558 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%