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

• ChemBase ID: 92677
• Molecular Formular: C11H16BNO6S
• Molecular Mass: 301.12384
• Monoisotopic Mass: 301.07913864
• SMILES: B(c1cc(c(cc1)OC)S(=O)(=O)N1CCOCC1)(O)O
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)B(O)O
• InChI: InChI=1S/C11H16BNO6S/c1-18-10-3-2-9(12(14)15)8-11(10)20(16,17)13-4-6-19-7-5-13/h2-3,8,14-15H,4-7H2,1H3
• InChIKey: MCYOYCLLZQYKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-3-(morpholine-4-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-methoxy-3-(morpholine-4-sulfonyl)phenylboronic acid
• Synonyms: 4-[(5-Borono-2-methoxyphenyl)sulphonyl]morpholine; 4-Borono-2-[(morpholin-4-yl)sulphonyl]anisole; 4-Methoxy-3-[(morpholin-4-yl)sulphonyl]benzeneboronic acid 95%

Database IDs

• CAS Number: 871333-02-7
• MDL Number: MFCD08056366
• PubChem SID: 162079375
• PubChem CID: 44119826

CALCULATED PROPERTIES

• Acid pKa: 8.650594
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17039475
• LogD (pH = 7.4): 0.1470972
• Log P: 0.1707
• Molar Refractivity: 68.0925 cm^3
• Polarizability: 28.77397 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-276°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold