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

• ChemBase ID: 290967
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: Cc1cc(S(=O)(=O)NC(C)C)ccc1B(O)O
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(c(c1)C)B(O)O)C
• InChI: InChI=1S/C10H16BNO4S/c1-7(2)12-17(15,16)9-4-5-10(11(13)14)8(3)6-9/h4-7,12-14H,1-3H3
• InChIKey: WTJJGVBICYULNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-methyl-4-[(propan-2-yl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(isopropylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: (4-(N-Isopropylsulfamoyl)-2-methylphenyl)boronic acid

Database IDs

• CAS Number: 1217501-48-8
• PubChem SID: 180676498
• PubChem CID: 53216348

CALCULATED PROPERTIES

• Acid pKa: 8.508173
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7418778
• LogD (pH = 7.4): 1.7099415
• Log P: 1.7423
• Molar Refractivity: 61.8667 cm^3
• Polarizability: 26.128002 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%