[2-(morpholine-4-sulfonyl)phenyl]boronic acid

• ChemBase ID: 75810
• Molecular Formular: C10H14BNO5S
• Molecular Mass: 271.09786
• Monoisotopic Mass: 271.06857395
• SMILES: O=S(=O)(c1c(cccc1)B(O)O)N1CCOCC1
• Canonical SMILES: OB(c1ccccc1S(=O)(=O)N1CCOCC1)O
• InChI: InChI=1S/C10H14BNO5S/c13-11(14)9-3-1-2-4-10(9)18(15,16)12-5-7-17-8-6-12/h1-4,13-14H,5-8H2
• InChIKey: BZFBAPLYGJEVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholine-4-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(morpholine-4-sulfonyl)phenylboronic acid
• Synonyms: 2-(Morpholin-4-ylsulphonyl)benzeneboronic acid; 2-(Morpholinosulfonyl)phenylboronic acid

Database IDs

• CAS Number: 957062-65-6
• MDL Number: MFCD09878327
• PubChem SID: 162040728
• PubChem CID: 44118632

CALCULATED PROPERTIES

• Acid pKa: 8.022357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42210457
• LogD (pH = 7.4): 0.3308733
• Log P: 0.4234
• Molar Refractivity: 61.6293 cm^3
• Polarizability: 26.222048 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%