[4-({2-[(tert-butyldimethylsilyl)oxy]ethyl}sulfamoyl)phenyl]boronic acid

• ChemBase ID: 92794
• Molecular Formular: C14H26BNO5SSi
• Molecular Mass: 359.32144
• Monoisotopic Mass: 359.13940087
• SMILES: B(c1ccc(cc1)S(=O)(=O)NCCO[Si](C(C)(C)C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)NCCO[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C14H26BNO5SSi/c1-14(2,3)23(4,5)21-11-10-16-22(19,20)13-8-6-12(7-9-13)15(17)18/h6-9,16-18H,10-11H2,1-5H3
• InChIKey: LYIHSUDDNJJGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({2-[(tert-butyldimethylsilyl)oxy]ethyl}sulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-({2-[(tert-butyldimethylsilyl)oxy]ethyl}sulfamoyl)phenylboronic acid
• Synonyms: 4-(N-[2-(TBDMSO)ethyl]sulfamoyl)phenylboronic acid; N-[2-(tert-Butyldimethylsilyloxy)ethyl] 4-boronobenzenesulfonamide; 4-(N-[2-(tert-Butyldimethylsilyloxy)ethyl]sulfamoyl)benzeneboronic acid; 4-{N-[2-(tert-Butyldimethylsilyloxy)ethyl]sulphamoyl}benzeneboronic acid 96%; 4-(N-[2-(叔丁基二甲基硅氧烷)乙基]磺酰胺基)苯硼酸

Database IDs

• CAS Number: 913835-53-7
• MDL Number: MFCD08436009
• PubChem SID: 162079492
• PubChem CID: 44119854

CALCULATED PROPERTIES

• Acid pKa: 8.442835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.639409
• LogD (pH = 7.4): 2.6024973
• Log P: 2.6399
• Molar Refractivity: 83.7985 cm^3
• Polarizability: 37.200108 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C; 106-108°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%