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

• ChemBase ID: 298390
• Molecular Formular: C9H14BNO4S
• Molecular Mass: 243.08776
• Monoisotopic Mass: 243.07365933
• SMILES: B(O)(O)c1cc(ccc1)S(=O)(=O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H14BNO4S/c1-7(2)11-16(14,15)9-5-3-4-8(6-9)10(12)13/h3-7,11-13H,1-2H3
• InChIKey: KCJMBNYQVZPTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(propan-2-yl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(isopropylsulfamoyl)phenylboronic acid
• Synonyms: 3-(Isopropylaminosulfonyl)phenylboronic acid; 3-(Isopropylsulfamoyl)benzeneboronic acid; 3-(异丙基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 871329-77-0
• MDL Number: MFCD07783856
• PubChem SID: 180683921
• PubChem CID: 44886923

CALCULATED PROPERTIES

• Acid pKa: 8.49417
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2746636
• LogD (pH = 7.4): 1.241686
• Log P: 1.2751
• Molar Refractivity: 56.8255 cm^3
• Polarizability: 24.368435 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%