{3-[(dimethylsulfamoyl)amino]phenyl}boronic acid

• ChemBase ID: 92800
• Molecular Formular: C8H13BN2O4S
• Molecular Mass: 244.07582
• Monoisotopic Mass: 244.06890831
• SMILES: B(c1cc(ccc1)NS(=O)(=O)N(C)C)(O)O
• Canonical SMILES: OB(c1cccc(c1)NS(=O)(=O)N(C)C)O
• InChI: InChI=1S/C8H13BN2O4S/c1-11(2)16(14,15)10-8-5-3-4-7(6-8)9(12)13/h3-6,10,12-13H,1-2H3
• InChIKey: UHPQMFBFPJCLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(dimethylsulfamoyl)amino]phenyl}boronic acid
• IUPAC Traditional name: 3-[(dimethylsulfamoyl)amino]phenylboronic acid
• Synonyms: 3-(N,N-Dimethylsulphamoylamino)benzeneboronic acid 96%

Database IDs

• CAS Number: 277295-50-8
• MDL Number: MFCD08235107
• PubChem SID: 162079498
• PubChem CID: 44119857

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.719559
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.27343848
• LogD (pH = 7.4): 0.25350216
• Log P: 0.2737
• Molar Refractivity: 55.8548 cm^3
• Polarizability: 24.097479 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 129-132°C

Safety Information

• Storage Warning: Irritant/Keep Cold