{4-[cyclohexyl({[4-(hydroxymethyl)phenyl]methyl})sulfamoyl]phenyl}boronic acid

• ChemBase ID: 298327
• Molecular Formular: C20H26BNO5S
• Molecular Mass: 403.30014
• Monoisotopic Mass: 403.16247434
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)CO)C1CCCCC1)(O)O
• Canonical SMILES: OCc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C1CCCCC1
• InChI: InChI=1S/C20H26BNO5S/c23-15-17-8-6-16(7-9-17)14-22(19-4-2-1-3-5-19)28(26,27)20-12-10-18(11-13-20)21(24)25/h6-13,19,23-25H,1-5,14-15H2
• InChIKey: OZOKKPVYJUTBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[cyclohexyl({[4-(hydroxymethyl)phenyl]methyl})sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[cyclohexyl({[4-(hydroxymethyl)phenyl]methyl})sulfamoyl]phenylboronic acid
• Synonyms: 4-[Cyclohexyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acid; 4-[环己基(4-甲氧基苄基)磺酰氨基]苯硼酸

Database IDs

• CAS Number: 913836-13-2
• MDL Number: MFCD09027240
• PubChem SID: 180683858
• PubChem CID: 73995493

CALCULATED PROPERTIES

• Acid pKa: 8.459775
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2919264
• LogD (pH = 7.4): 3.256301
• Log P: 3.2924
• Molar Refractivity: 104.9975 cm^3
• Polarizability: 43.019855 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%