[4-(cyclohexylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 88665
• Molecular Formular: C12H18BNO4S
• Molecular Mass: 283.15162
• Monoisotopic Mass: 283.10495946
• SMILES: B(c1ccc(cc1)S(=O)(=O)NC1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)NC1CCCCC1)O
• InChI: InChI=1S/C12H18BNO4S/c15-13(16)10-6-8-12(9-7-10)19(17,18)14-11-4-2-1-3-5-11/h6-9,11,14-16H,1-5H2
• InChIKey: XYWYVMPPDKSUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclohexylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(cyclohexylsulfamoyl)phenylboronic acid
• Synonyms: 4-(N-Cyclohexylsulphonamido)benzeneboronic acid 95%; 4-(Cyclohexylsulfamoyl)benzeneboronic acid; 4-(环己基磺酰氨基)苯硼酸

Database IDs

• CAS Number: 871329-66-7
• MDL Number: MFCD07363754
• PubChem SID: 162075586
• PubChem CID: 44119413

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1041088
• LogD (pH = 7.4): 2.0671692
• Log P: 2.1046
• Molar Refractivity: 68.6723 cm^3
• Polarizability: 29.151363 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.442488

PROPERTIES

Physical Property

• Melting Point: 270-276°C; 270-276°C

Safety Information

• Storage Warning: Irritant
• 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: 95%