[4-(benzylsulfanyl)phenyl]boronic acid

• ChemBase ID: 64187
• Molecular Formular: C13H13BO2S
• Molecular Mass: 244.11712
• Monoisotopic Mass: 244.07293106
• SMILES: B(c1ccc(SCc2ccccc2)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)SCc1ccccc1)O
• InChI: InChI=1S/C13H13BO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9,15-16H,10H2
• InChIKey: ALXFJPATEOZQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1005207-32-8
• MDL Number: MFCD06801692
• PubChem SID: 162029926
• PubChem CID: 16427101

CALCULATED PROPERTIES

• Acid pKa: 8.75454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9639597
• LogD (pH = 7.4): 3.9455152
• Log P: 3.9642
• Molar Refractivity: 68.0242 cm^3
• Polarizability: 28.033703 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%