[2-methyl-4-(pyrrolidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 291012
• Molecular Formular: C11H16BNO4S
• Molecular Mass: 269.12504
• Monoisotopic Mass: 269.0893094
• SMILES: O=S(=O)(c1ccc(B(O)O)c(C)c1)N1CCCC1
• Canonical SMILES: OB(c1ccc(cc1C)S(=O)(=O)N1CCCC1)O
• InChI: InChI=1S/C11H16BNO4S/c1-9-8-10(4-5-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
• InChIKey: VOSJSAOOIDIZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(pyrrolidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-4-(pyrrolidine-1-sulfonyl)phenylboronic acid
• Synonyms: (2-Methyl-4-(pyrrolidin-1-ylsulfonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-51-3
• PubChem SID: 180676543
• PubChem CID: 53216350

CALCULATED PROPERTIES

• Acid pKa: 8.527999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5583953
• LogD (pH = 7.4): 1.5277661
• Log P: 1.5588
• Molar Refractivity: 65.137 cm^3
• Polarizability: 27.243855 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%