[4-(3-methylbutanesulfonyl)phenyl]boronic acid

• ChemBase ID: 292190
• Molecular Formular: C11H17BO4S
• Molecular Mass: 256.12628
• Monoisotopic Mass: 256.09406042
• SMILES: O=S(=O)(c1ccc(B(O)O)cc1)CCC(C)C
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)CCC(C)C)O
• InChI: InChI=1S/C11H17BO4S/c1-9(2)7-8-17(15,16)11-5-3-10(4-6-11)12(13)14/h3-6,9,13-14H,7-8H2,1-2H3
• InChIKey: KKKVMNLHOXHWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methylbutanesulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-methylbutanesulfonyl)phenylboronic acid
• Synonyms: (4-(Isopentylsulfonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217500-93-0
• MDL Number: MFCD12546540
• PubChem SID: 180677721
• PubChem CID: 46739626

CALCULATED PROPERTIES

• Acid pKa: 8.430393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0733933
• LogD (pH = 7.4): 2.0353827
• Log P: 2.0739
• Molar Refractivity: 62.9463 cm^3
• Polarizability: 26.887999 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%