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

• ChemBase ID: 87733
• Molecular Formular: C16H20BNO5S
• Molecular Mass: 349.2097
• Monoisotopic Mass: 349.11552415
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(CC)Cc1ccc(cc1)OC)(O)O
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)CC
• InChI: InChI=1S/C16H20BNO5S/c1-3-18(12-13-4-8-15(23-2)9-5-13)24(21,22)16-10-6-14(7-11-16)17(19)20/h4-11,19-20H,3,12H2,1-2H3
• InChIKey: YDJYSSQVBYJDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 913835-55-9
• MDL Number: MFCD08689489
• PubChem SID: 162074773
• PubChem CID: 44119371

CALCULATED PROPERTIES

• Acid pKa: 8.4603405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.631927
• LogD (pH = 7.4): 2.5963461
• Log P: 2.6324
• Molar Refractivity: 88.3792 cm^3
• Polarizability: 36.452473 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%