[4-(tert-butylsulfanyl)phenyl]boronic acid

• ChemBase ID: 810343
• Molecular Formular: C10H15BO2S
• Molecular Mass: 210.1009
• Monoisotopic Mass: 210.08858112
• SMILES: B(O)(O)c1ccc(cc1)SC(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)SC(C)(C)C)O
• InChI: InChI=1S/C10H15BO2S/c1-10(2,3)14-9-6-4-8(5-7-9)11(12)13/h4-7,12-13H,1-3H3
• InChIKey: RLSGPRQEFFGNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(tert-butylsulfanyl)phenylboronic acid
• Synonyms: 4-(TERT-BUTYLTHIO)PHENYLBORONIC ACID

Database IDs

• CAS Number: 820972-68-7

CALCULATED PROPERTIES

• Acid pKa: 8.75348
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.806159
• LogD (pH = 7.4): 2.7876704
• Log P: 2.8064
• Molar Refractivity: 57.3156 cm^3
• Polarizability: 23.949608 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%