(3-{[(4-methoxyphenyl)methyl](propan-2-yl)sulfamoyl}phenyl)boronic acid

• ChemBase ID: 290965
• Molecular Formular: C17H22BNO5S
• Molecular Mass: 363.23628
• Monoisotopic Mass: 363.13117421
• SMILES: O=S(=O)(c1cc(B(O)O)ccc1)N(C(C)C)Cc1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1cccc(c1)B(O)O)C(C)C
• InChI: InChI=1S/C17H22BNO5S/c1-13(2)19(12-14-7-9-16(24-3)10-8-14)25(22,23)17-6-4-5-15(11-17)18(20)21/h4-11,13,20-21H,12H2,1-3H3
• InChIKey: PEWADLJTLOPWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(4-methoxyphenyl)methyl](propan-2-yl)sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 3-{isopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
• Synonyms: (3-(N-Isopropyl-N-(4-methoxybenzyl)sulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-23-9
• PubChem SID: 180676496
• PubChem CID: 46739793

CALCULATED PROPERTIES

• Acid pKa: 8.509403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0450776
• LogD (pH = 7.4): 3.0131593
• Log P: 3.0455
• Molar Refractivity: 92.798 cm^3
• Polarizability: 38.288982 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%