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

• ChemBase ID: 88662
• Molecular Formular: C9H14BNO4S
• Molecular Mass: 243.08776
• Monoisotopic Mass: 243.07365933
• SMILES: B(c1ccc(cc1)S(=O)(=O)NC(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)NC(C)C)O
• InChI: InChI=1S/C9H14BNO4S/c1-7(2)11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-7,11-13H,1-2H3
• InChIKey: PMNOLRUYDNBEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(propan-2-yl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(isopropylsulfamoyl)phenylboronic acid
• Synonyms: 4-Borono-N-isopropylbenzenesulphonamide; 4-(Isopropylsulphonamido)benzeneboronic acid 98%; 4-(Isopropylaminosulfonyl)phenylboronic acid; 4-(Isopropylsulfamoyl)benzeneboronic acid; 4-(N-ISOPROPYLSULFAMOYL)PHENYLBORONIC ACID; 4-(异丙基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 1228152-57-5; 850589-31-0
• MDL Number: MFCD07363752
• PubChem SID: 162075583
• PubChem CID: 44119552

CALCULATED PROPERTIES

• Acid pKa: 8.442643
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.274609
• LogD (pH = 7.4): 1.2376817
• Log P: 1.2751
• Molar Refractivity: 56.8255 cm^3
• Polarizability: 24.369303 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C; 136-140°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• 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%