[2-(methylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 804601
• Molecular Formular: C7H10BNO4S
• Molecular Mass: 215.0346
• Monoisotopic Mass: 215.04235921
• SMILES: B(O)(O)c1c(cccc1)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1B(O)O
• InChI: InChI=1S/C7H10BNO4S/c1-9-14(12,13)7-5-3-2-4-6(7)8(10)11/h2-5,9-11H,1H3
• InChIKey: AZXVSPOMIIRTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(methylsulfamoyl)phenylboronic acid
• Synonyms: (2-[(METHYLAMINO)SULFONYL]PHENYL)BORONIC ACID

Database IDs

• CAS Number: 956283-09-3

CALCULATED PROPERTIES

• Acid pKa: 8.016677
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51818955
• LogD (pH = 7.4): 0.4259622
• Log P: 0.5195
• Molar Refractivity: 47.6581 cm^3
• Polarizability: 20.71311 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%