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

• ChemBase ID: 291394
• Molecular Formular: C18H24BNO5S
• Molecular Mass: 377.26286
• Monoisotopic Mass: 377.14682427
• SMILES: O=S(=O)(c1ccc(B(O)O)cc1)N(CCCC)Cc1ccc(OC)cc1
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H24BNO5S/c1-3-4-13-20(14-15-5-9-17(25-2)10-6-15)26(23,24)18-11-7-16(8-12-18)19(21)22/h5-12,21-22H,3-4,13-14H2,1-2H3
• InChIKey: RODHNOCSWOOPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{butyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{butyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
• Synonyms: (4-(N-Butyl-N-(4-methoxybenzyl)sulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 913835-97-9
• MDL Number: MFCD09027227
• PubChem SID: 180676925
• PubChem CID: 44886953

CALCULATED PROPERTIES

• Acid pKa: 8.460302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.496827
• LogD (pH = 7.4): 3.4612432
• Log P: 3.4973
• Molar Refractivity: 97.5042 cm^3
• Polarizability: 40.128105 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%