[3-(dipropylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 298654
• Molecular Formular: C12H20BNO4S
• Molecular Mass: 285.1675
• Monoisotopic Mass: 285.12060953
• SMILES: B(c1cccc(c1)S(=O)(=O)N(CCC)CCC)(O)O
• Canonical SMILES: CCCN(S(=O)(=O)c1cccc(c1)B(O)O)CCC
• InChI: InChI=1S/C12H20BNO4S/c1-3-8-14(9-4-2)19(17,18)12-7-5-6-11(10-12)13(15)16/h5-7,10,15-16H,3-4,8-9H2,1-2H3
• InChIKey: NUYSZOMJDYKRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dipropylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(dipropylsulfamoyl)phenylboronic acid
• Synonyms: 3-(Di-n-propylsulfamoyl)benzeneboronic acid; 3-(二正丙基磺酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265249
• PubChem SID: 180684185
• PubChem CID: 73995769

CALCULATED PROPERTIES

• Acid pKa: 8.509703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3877778
• LogD (pH = 7.4): 2.3558807
• Log P: 2.3882
• Molar Refractivity: 71.1 cm^3
• Polarizability: 29.869953 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• 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: 97%