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

• ChemBase ID: 75586
• Molecular Formular: C11H16BNO5S
• Molecular Mass: 285.12444
• Monoisotopic Mass: 285.08422402
• SMILES: S(=O)(=O)(c1ccc(cc1)B(O)O)NC(=O)CC(C)C
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)NC(=O)CC(C)C)O
• InChI: InChI=1S/C11H16BNO5S/c1-8(2)7-11(14)13-19(17,18)10-5-3-9(4-6-10)12(15)16/h3-6,8,15-16H,7H2,1-2H3,(H,13,14)
• InChIKey: IVLBTLHEFYQBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methylbutanesulfonyl)phenyl]boronic acid; {4-[(3-methylbutanamido)sulfonyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(3-methylbutanesulfonyl)phenylboronic acid; 4-(3-methylbutanamidosulfonyl)phenylboronic acid
• Synonyms: 4-[N-(3-Methylbutanoyl)sulphamoyl]benzeneboronic acid 98%; (4-(N-(3-Methylbutanoyl)sulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 957120-81-9
• MDL Number: MFCD09800865
• PubChem SID: 162040504
• PubChem CID: 44118592

CALCULATED PROPERTIES

• Acid pKa: 4.225198
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7008136
• LogD (pH = 7.4): 0.4580079
• Log P: 1.6261
• Molar Refractivity: 66.1038 cm^3
• Polarizability: 28.150646 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%