(4-{[(4-methoxyphenyl)methyl](propan-2-yl)sulfamoyl}phenyl)boronic acid

• ChemBase ID: 87723
• Molecular Formular: C17H22BNO5S
• Molecular Mass: 363.23628
• Monoisotopic Mass: 363.13117421
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(C(C)C)Cc1ccc(cc1)OC)(O)O
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C(C)C
• InChI: InChI=1S/C17H22BNO5S/c1-13(2)19(12-14-4-8-16(24-3)9-5-14)25(22,23)17-10-6-15(7-11-17)18(20)21/h4-11,13,20-21H,12H2,1-3H3
• InChIKey: YCTUMPATZIWTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(4-methoxyphenyl)methyl](propan-2-yl)sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{isopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
• Synonyms: 4-[N-Isopropyl-N-(4-methoxybenzyl)sulphamoyl]benzeneboronic acid 98%

Database IDs

• CAS Number: 913835-96-8
• MDL Number: MFCD08689524
• PubChem SID: 162074763
• PubChem CID: 44119362

CALCULATED PROPERTIES

• Acid pKa: 8.459852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0450265
• LogD (pH = 7.4): 3.0094073
• Log P: 3.0455
• Molar Refractivity: 92.798 cm^3
• Polarizability: 38.28988 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Irritant