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

• ChemBase ID: 815327
• Molecular Formular: C11H18BNO5S
• Molecular Mass: 287.14032
• Monoisotopic Mass: 287.09987408
• SMILES: B(O)(O)c1c(ccc(c1)OC)S(=O)(=O)NC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)B(O)O)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H18BNO5S/c1-11(2,3)13-19(16,17)10-6-5-8(18-4)7-9(10)12(14)15/h5-7,13-15H,1-4H3
• InChIKey: AHFFHGXYIAVUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tert-butylsulfamoyl)-5-methoxyphenyl]boronic acid
• IUPAC Traditional name: 2-(tert-butylsulfamoyl)-5-methoxyphenylboronic acid
• Synonyms: 2-(N-tert-butylsulfamoyl)-5-methoxyphenylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 7.9094934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.098922
• LogD (pH = 7.4): 0.98402655
• Log P: 1.1006
• Molar Refractivity: 67.9269 cm^3
• Polarizability: 28.747221 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%