(3-cyclopropanesulfonamidophenyl)boronic acid

• ChemBase ID: 77833
• Molecular Formular: C9H12BNO4S
• Molecular Mass: 241.07188
• Monoisotopic Mass: 241.05800927
• SMILES: B(c1cc(ccc1)NS(=O)(=O)C1CC1)(O)O
• Canonical SMILES: OB(c1cccc(c1)NS(=O)(=O)C1CC1)O
• InChI: InChI=1S/C9H12BNO4S/c12-10(13)7-2-1-3-8(6-7)11-16(14,15)9-4-5-9/h1-3,6,9,11-13H,4-5H2
• InChIKey: KOKPMJFSMXUSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyclopropanesulfonamidophenyl)boronic acid
• IUPAC Traditional name: 3-cyclopropanesulfonamidophenylboronic acid
• Synonyms: 3-[(Cyclopropylsulphonyl)amino]benzeneboronic acid

Database IDs

• CAS Number: 1072945-67-5
• MDL Number: MFCD10699613
• PubChem SID: 162042686
• PubChem CID: 45933803

CALCULATED PROPERTIES

• Acid pKa: 8.663542
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.79100657
• LogD (pH = 7.4): 0.76857346
• Log P: 0.7913
• Molar Refractivity: 54.7455 cm^3
• Polarizability: 23.685148 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266-268°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon