[3-(methanesulfonamidomethyl)phenyl]boronic acid

• ChemBase ID: 76555
• Molecular Formular: C8H12BNO4S
• Molecular Mass: 229.06118
• Monoisotopic Mass: 229.05800927
• SMILES: B(c1cc(ccc1)CNS(=O)(=O)C)(O)O
• Canonical SMILES: OB(c1cccc(c1)CNS(=O)(=O)C)O
• InChI: InChI=1S/C8H12BNO4S/c1-15(13,14)10-6-7-3-2-4-8(5-7)9(11)12/h2-5,10-12H,6H2,1H3
• InChIKey: FJSWJJOLFPIDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methanesulfonamidomethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(methanesulfonamidomethyl)phenylboronic acid
• Synonyms: 3-[(Methylsulphonylamino)methyl]benzeneboronic acid 98%; 3-Methanesulfonamidomethylphenylboronic acid; (3-Methylsulfonylaminomethyl)benzeneboronic acid; (3-(Methylsulfonamidomethyl)phenyl)boronic acid; (3-METHANESULFONYLAMINOMETHYLPHENYL)BORONIC ACID; (3-甲基磺酰氨甲基)苯硼酸

Database IDs

• CAS Number: 850568-39-7
• MDL Number: MFCD06659817
• PubChem SID: 162041459
• PubChem CID: 22309453

CALCULATED PROPERTIES

• Acid pKa: 8.7290945
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.24094526
• LogD (pH = 7.4): 0.22141622
• Log P: 0.2412
• Molar Refractivity: 52.1217 cm^3
• Polarizability: 22.571314 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-248°C; 246-248°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%