{3-[(cyclohexylmethyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 298700
• Molecular Formular: C13H20BNO4S
• Molecular Mass: 297.1782
• Monoisotopic Mass: 297.12060953
• SMILES: B(c1cccc(c1)S(=O)(=O)NCC1CCCCC1)(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)NCC1CCCCC1)O
• InChI: InChI=1S/C13H20BNO4S/c16-14(17)12-7-4-8-13(9-12)20(18,19)15-10-11-5-2-1-3-6-11/h4,7-9,11,15-17H,1-3,5-6,10H2
• InChIKey: JDTPYMILBXMOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(cyclohexylmethyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(cyclohexylmethylsulfamoyl)phenylboronic acid
• Synonyms: 3-(Cyclohexylmethylsulfamoyl)benzeneboronic acid; 3-(环己基甲基磺酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265269
• PubChem SID: 180684231
• PubChem CID: 73995807

CALCULATED PROPERTIES

• Acid pKa: 8.494561
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4178638
• LogD (pH = 7.4): 2.3849144
• Log P: 2.4183
• Molar Refractivity: 73.4031 cm^3
• Polarizability: 30.985605 Å^3
• Polar Surface Area: 86.63 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%