[2-methyl-4-(propylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 290998
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: O=S(=O)(c1ccc(B(O)O)c(C)c1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C10H16BNO4S/c1-3-6-12-17(15,16)9-4-5-10(11(13)14)8(2)7-9/h4-5,7,12-14H,3,6H2,1-2H3
• InChIKey: QDJSKXQJUINZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(propylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-4-(propylsulfamoyl)phenylboronic acid
• Synonyms: (2-Methyl-4-(N-propylsulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-47-7
• PubChem SID: 180676529
• PubChem CID: 53216347

CALCULATED PROPERTIES

• Acid pKa: 8.509025
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7973785
• LogD (pH = 7.4): 1.7655014
• Log P: 1.7978
• Molar Refractivity: 61.9719 cm^3
• Polarizability: 26.128025 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%