[4-methoxy-3-(pyrrolidine-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 92654
• Molecular Formular: C11H16BNO5S
• Molecular Mass: 285.12444
• Monoisotopic Mass: 285.08422402
• SMILES: N1(CCCC1)S(=O)(=O)c1c(ccc(c1)B(O)O)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC1)B(O)O
• InChI: InChI=1S/C11H16BNO5S/c1-18-10-5-4-9(12(14)15)8-11(10)19(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
• InChIKey: CMUQRJVOEZOCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-3-(pyrrolidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-methoxy-3-(pyrrolidine-1-sulfonyl)phenylboronic acid
• Synonyms: 4-Methoxy-3-(pyrrolidin-1-ylsulphonyl)benzeneboronic acid 95%; (4-Methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl)boronic acid

Database IDs

• CAS Number: 874219-52-0
• MDL Number: MFCD08235070
• PubChem SID: 162079352
• PubChem CID: 44119815

CALCULATED PROPERTIES

• Acid pKa: 8.650726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.83859485
• LogD (pH = 7.4): 0.81530416
• Log P: 0.8389
• Molar Refractivity: 66.559 cm^3
• Polarizability: 28.033527 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%