[5-(tert-butylsulfamoyl)-2-methylphenyl]boronic acid

• ChemBase ID: 92657
• Molecular Formular: C11H18BNO4S
• Molecular Mass: 271.14092
• Monoisotopic Mass: 271.10495946
• SMILES: B(c1c(ccc(c1)S(=O)(=O)NC(C)(C)C)C)(O)O
• Canonical SMILES: OB(c1cc(ccc1C)S(=O)(=O)NC(C)(C)C)O
• InChI: InChI=1S/C11H18BNO4S/c1-8-5-6-9(7-10(8)12(14)15)18(16,17)13-11(2,3)4/h5-7,13-15H,1-4H3
• InChIKey: PDKNOWSWRNUQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(tert-butylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 5-(tert-butylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: (5-(N-(tert-Butyl)sulfamoyl)-2-methylphenyl)boronic acid; N-tert-Butyl 3-borono-4-methylbenzenesulfonamide; 5-tert-Butylsulfamoyl-2-methylphenylboronic acid; 5-tert-Butylsulfamoyl-2-methylbenzeneboronic acid; 5-(N-tert-Butylsulphamoyl)-2-methylbenzeneboronic acid 95%; 5-叔丁基磺酰胺基-2-甲基苯硼酸

Database IDs

• CAS Number: 874219-47-3
• MDL Number: MFCD08235063
• PubChem SID: 162079355
• PubChem CID: 44119818

CALCULATED PROPERTIES

• Acid pKa: 8.569079
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8201324
• LogD (pH = 7.4): 1.7922031
• Log P: 1.8205
• Molar Refractivity: 66.5049 cm^3
• Polarizability: 27.960669 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145°C; 142-145°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: 95%; 95+%; 97%