{3-[(2-hydroxyethyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 87658
• Molecular Formular: C8H12BNO5S
• Molecular Mass: 245.06058
• Monoisotopic Mass: 245.05292389
• SMILES: B(c1cc(ccc1)S(=O)(=O)NCCO)(O)O
• Canonical SMILES: OCCNS(=O)(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C8H12BNO5S/c11-5-4-10-16(14,15)8-3-1-2-7(6-8)9(12)13/h1-3,6,10-13H,4-5H2
• InChIKey: HSOUGLHWSPWPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-hydroxyethyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-hydroxyethyl)sulfamoyl]phenylboronic acid
• Synonyms: 3-Borono-N-(2-hydroxyethyl)benzenesulphonamide; 3-[N-(2-Hydroxyethyl)sulphamoyl]benzeneboronic acid 98%; 3-(2-Hydroxyethylsulfamoyl)benzeneboronic acid; (3-(N-(2-Hydroxyethyl)sulfamoyl)phenyl)boronic acid; 3-(2-羟基乙基磺酰氨基)苯硼酸

Database IDs

• CAS Number: 913835-57-1
• MDL Number: MFCD08436067
• PubChem SID: 162074698
• PubChem CID: 44119345

CALCULATED PROPERTIES

• Acid pKa: 8.494272
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.22403637
• LogD (pH = 7.4): -0.25700662
• Log P: -0.2236
• Molar Refractivity: 53.9504 cm^3
• Polarizability: 23.209715 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230°C; 228-230°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: 98%