[3-(benzylsulfanyl)phenyl]boronic acid

• ChemBase ID: 290686
• Molecular Formular: C13H13BO2S
• Molecular Mass: 244.11712
• Monoisotopic Mass: 244.07293106
• SMILES: OB(c1cccc(SCc2ccccc2)c1)O
• Canonical SMILES: OB(c1cccc(c1)SCc1ccccc1)O
• InChI: InChI=1S/C13H13BO2S/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
• InChIKey: RVFUWXHBQUHFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(benzylsulfanyl)phenylboronic acid
• Synonyms: (3-(Benzylthio)phenyl)boronic acid

Database IDs

• CAS Number: 854778-48-6
• PubChem SID: 180676217
• PubChem CID: 56737640

CALCULATED PROPERTIES

• Acid pKa: 8.688558
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9639204
• LogD (pH = 7.4): 3.9425244
• Log P: 3.9642
• Molar Refractivity: 68.0242 cm^3
• Polarizability: 28.032028 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%