(4-cyclohexanesulfonamidophenyl)boronic acid

• ChemBase ID: 810434
• Molecular Formular: C12H18BNO4S
• Molecular Mass: 283.15162
• Monoisotopic Mass: 283.10495946
• SMILES: B(O)(O)c1ccc(cc1)NS(=O)(=O)C1CCCCC1
• Canonical SMILES: OB(c1ccc(cc1)NS(=O)(=O)C1CCCCC1)O
• InChI: InChI=1S/C12H18BNO4S/c15-13(16)10-6-8-11(9-7-10)14-19(17,18)12-4-2-1-3-5-12/h6-9,12,14-16H,1-5H2
• InChIKey: BHZYLPYPYZCUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclohexanesulfonamidophenyl)boronic acid
• IUPAC Traditional name: 4-cyclohexanesulfonamidophenylboronic acid
• Synonyms: 4-(N-CYCLOHEXYLSULPHONAMIDO)BENZENEBORONIC ACID

Database IDs

• CAS Number: 871329-66-7

CALCULATED PROPERTIES

• Acid pKa: 8.550179
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9798299
• LogD (pH = 7.4): 1.9511704
• Log P: 1.9802
• Molar Refractivity: 68.5485 cm^3
• Polarizability: 29.181576 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%