{4-[(2-hydroxyethyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 88097
• Molecular Formular: C8H12BNO5S
• Molecular Mass: 245.06058
• Monoisotopic Mass: 245.05292389
• SMILES: B(c1ccc(cc1)S(=O)(=O)NCCO)(O)O
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H12BNO5S/c11-6-5-10-16(14,15)8-3-1-7(2-4-8)9(12)13/h1-4,10-13H,5-6H2
• InChIKey: OQYVRTONAFVNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-hydroxyethyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-hydroxyethyl)sulfamoyl]phenylboronic acid
• Synonyms: 4-(2-Hydroxyethylsulfamoyl)benzeneboronic acid; 4-(2-HYDROXYETHYLSULFAMOYL)PHENYLBORONIC ACID; N-(2-Hydroxyethyl) 4-boronobenzenesulphonamide; 4-[N-(2-Hydroxyethyl)sulphamoyl]benzeneboronic acid 95%; 4-(2-羟基乙基磺酰氨基)苯硼酸

Database IDs

• CAS Number: 850568-77-3
• MDL Number: MFCD07363750
• PubChem SID: 162075137
• PubChem CID: 44119332

CALCULATED PROPERTIES

• Acid pKa: 8.442827
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.22409087
• LogD (pH = 7.4): -0.26100323
• Log P: -0.2236
• Molar Refractivity: 53.9504 cm^3
• Polarizability: 23.210564 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-284°C; 278-284°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: 95%; 98%