(4-{tert-butyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid

• ChemBase ID: 87772
• Molecular Formular: C18H24BNO5S
• Molecular Mass: 377.26286
• Monoisotopic Mass: 377.14682427
• SMILES: N(C(C)(C)C)(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C(C)(C)C
• InChI: InChI=1S/C18H24BNO5S/c1-18(2,3)20(13-14-5-9-16(25-4)10-6-14)26(23,24)17-11-7-15(8-12-17)19(21)22/h5-12,21-22H,13H2,1-4H3
• InChIKey: IEROFVLRFGYWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{tert-butyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{tert-butyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
• Synonyms: (4-(N-(tert-Butyl)-N-(4-methoxybenzyl)sulfamoyl)phenyl)boronic acid; N-tert-Butyl-N-(4-methoxybenzyl) 4-boronobenzenesulphonamide; 4-[tert-Butyl(4-methoxybenzyl)sulphamoyl]benzeneboronic acid 98%

Database IDs

• CAS Number: 957060-86-5
• MDL Number: MFCD09027251
• PubChem SID: 162074812
• PubChem CID: 44119185

CALCULATED PROPERTIES

• Acid pKa: 8.459364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.123226
• LogD (pH = 7.4): 3.0875683
• Log P: 3.1237
• Molar Refractivity: 97.4362 cm^3
• Polarizability: 40.128056 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%