[3-(tert-butylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 88292
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: B(c1cc(ccc1)S(=O)(=O)NC(C)(C)C)(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)NC(C)(C)C)O
• InChI: InChI=1S/C10H16BNO4S/c1-10(2,3)12-17(15,16)9-6-4-5-8(7-9)11(13)14/h4-7,12-14H,1-3H3
• InChIKey: LSSASZPAKWQFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(tert-butylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(tert-butylsulfamoyl)phenylboronic acid
• Synonyms: 3-(tert-Butylaminosulphonyl)benzeneboronic acid 97%; tert-Butyl 3-boronobenzenesulfonamide; 3-tert-Butylsulfamoylphenylboronic acid; 3-(tert-Butylsulfamoyl)benzeneboronic acid; 3-(叔丁基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 221290-14-8
• MDL Number: MFCD06659842
• PubChem SID: 162075269
• PubChem CID: 44119538

CALCULATED PROPERTIES

• Acid pKa: 8.493693
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3528631
• LogD (pH = 7.4): 1.3198514
• Log P: 1.3533
• Molar Refractivity: 61.4637 cm^3
• Polarizability: 26.200758 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C; 120-124°C

Safety Information

• Storage Warning: 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: 97%