[4-(dicyclohexylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 298986
• Molecular Formular: C18H28BNO4S
• Molecular Mass: 365.29522
• Monoisotopic Mass: 365.18320978
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(C1CCCCC1)C1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N(C1CCCCC1)C1CCCCC1)O
• InChI: InChI=1S/C18H28BNO4S/c21-19(22)15-11-13-18(14-12-15)25(23,24)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-14,16-17,21-22H,1-10H2
• InChIKey: ACTWYRIOPGJBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dicyclohexylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(dicyclohexylsulfamoyl)phenylboronic acid
• Synonyms: 4-(N,N-Dicyclohexylsulfamoyl)benzeneboronic acid; 4-(N,N-二环己基磺酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265381
• PubChem SID: 180684517
• PubChem CID: 73996044

CALCULATED PROPERTIES

• Acid pKa: 8.459966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9357266
• LogD (pH = 7.4): 3.9001162
• Log P: 3.9362
• Molar Refractivity: 94.5832 cm^3
• Polarizability: 39.45113 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• 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%