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

• ChemBase ID: 290995
• Molecular Formular: C11H16BNO5S
• Molecular Mass: 285.12444
• Monoisotopic Mass: 285.08422402
• SMILES: O=S(=O)(c1ccc(B(O)O)c(C)c1)N1CCOCC1
• Canonical SMILES: OB(c1ccc(cc1C)S(=O)(=O)N1CCOCC1)O
• InChI: InChI=1S/C11H16BNO5S/c1-9-8-10(2-3-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3
• InChIKey: NHJXSFKMSZWBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(morpholine-4-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-4-(morpholine-4-sulfonyl)phenylboronic acid
• Synonyms: (2-Methyl-4-(morpholinosulfonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-53-5
• PubChem SID: 180676526
• PubChem CID: 53216352

CALCULATED PROPERTIES

• Acid pKa: 8.527352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8901946
• LogD (pH = 7.4): 0.85952145
• Log P: 0.8906
• Molar Refractivity: 66.6705 cm^3
• Polarizability: 27.974815 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%