[2-methyl-1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]boronic acid

• ChemBase ID: 811215
• Molecular Formular: C16H16BNO4S
• Molecular Mass: 329.17854
• Monoisotopic Mass: 329.0893094
• SMILES: B(O)(O)c1c(n(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1c2ccccc2c(c1C)B(O)O
• InChI: InChI=1S/C16H16BNO4S/c1-11-7-9-13(10-8-11)23(21,22)18-12(2)16(17(19)20)14-5-3-4-6-15(14)18/h3-10,19-20H,1-2H3
• InChIKey: QIDCAENQCHBRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]boronic acid
• IUPAC Traditional name: 2-methyl-1-(4-methylbenzenesulfonyl)indol-3-ylboronic acid
• Synonyms: 2-METHYL-1-[(4-METHYLPHENYL)SULFONYL]-1H-INDOLE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.473583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.460441
• LogD (pH = 7.4): 3.4258842
• Log P: 3.4609
• Molar Refractivity: 84.9012 cm^3
• Polarizability: 35.988976 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%