[2-(tert-butylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 306473
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: S(=O)(=O)(c1c(B(O)O)cccc1)NC(C)(C)C
• Canonical SMILES: OB(c1ccccc1S(=O)(=O)NC(C)(C)C)O
• InChI: InChI=1S/C10H16BNO4S/c1-10(2,3)12-17(15,16)9-7-5-4-6-8(9)11(13)14/h4-7,12-14H,1-3H3
• InChIKey: TUEIURIZJQRMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tert-butylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(tert-butylsulfamoyl)phenylboronic acid
• Synonyms: {2-[(tert-butylamino)sulfonyl]phenyl}boronic acid; 2-(TERT-BUTYLAMINO)SULFONYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 150691-04-6
• MDL Number: MFCD01318943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3519837
• LogD (pH = 7.4): 1.2593769
• Log P: 1.3533
• Molar Refractivity: 61.4637 cm^3
• Polarizability: 26.203848 Å^3
• Polar Surface Area: 86.63 Å^2
• Acid pKa: 8.0146675
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%