[4-(propylsulfanyl)phenyl]boronic acid

• ChemBase ID: 810363
• Molecular Formular: C9H13BO2S
• Molecular Mass: 196.07432
• Monoisotopic Mass: 196.07293106
• SMILES: B(O)(O)c1ccc(cc1)SCCC
• Canonical SMILES: CCCSc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H13BO2S/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6,11-12H,2,7H2,1H3
• InChIKey: MAQOXROSRCOBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(propylsulfanyl)phenylboronic acid
• Synonyms: 4-PROPYLSULFANYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 279261-73-3

CALCULATED PROPERTIES

• Acid pKa: 8.759048
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9984622
• LogD (pH = 7.4): 2.9802039
• Log P: 2.9987
• Molar Refractivity: 52.6842 cm^3
• Polarizability: 22.104507 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%