[4-(butylsulfanyl)phenyl]boronic acid

• ChemBase ID: 64179
• Molecular Formular: C10H15BO2S
• Molecular Mass: 210.1009
• Monoisotopic Mass: 210.08858112
• SMILES: B(c1ccc(SCCCC)cc1)(O)O
• Canonical SMILES: CCCCSc1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H15BO2S/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
• InChIKey: BZLVENAORLQLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(butylsulfanyl)phenylboronic acid
• Synonyms: 4-Butylthiophenylboronic acid

Database IDs

• CAS Number: 151588-38-4
• MDL Number: MFCD06801729
• PubChem SID: 162029918
• PubChem CID: 11074646

CALCULATED PROPERTIES

• Acid pKa: 8.759038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3947623
• LogD (pH = 7.4): 3.3765035
• Log P: 3.395
• Molar Refractivity: 57.2852 cm^3
• Polarizability: 23.948734 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%