[4-(cyclopropylsulfamoyl)-2-methylphenyl]boronic acid

• ChemBase ID: 290961
• Molecular Formular: C10H14BNO4S
• Molecular Mass: 255.09846
• Monoisotopic Mass: 255.07365933
• SMILES: Cc1cc(S(=O)(=O)NC2CC2)ccc1B(O)O
• Canonical SMILES: OB(c1ccc(cc1C)S(=O)(=O)NC1CC1)O
• InChI: InChI=1S/C10H14BNO4S/c1-7-6-9(4-5-10(7)11(13)14)17(15,16)12-8-2-3-8/h4-6,8,12-14H,2-3H2,1H3
• InChIKey: KKXNAMHBRNMSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclopropylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 4-(cyclopropylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: (4-(N-Cyclopropylsulfamoyl)-2-methylphenyl)boronic acid

Database IDs

• CAS Number: 1217501-49-9
• PubChem SID: 180676492
• PubChem CID: 53216349

CALCULATED PROPERTIES

• Acid pKa: 8.508012
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3824776
• LogD (pH = 7.4): 1.3505301
• Log P: 1.3829
• Molar Refractivity: 59.9105 cm^3
• Polarizability: 25.412268 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%