[5-methoxy-1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]boronic acid

• ChemBase ID: 810325
• Molecular Formular: C16H16BNO5S
• Molecular Mass: 345.17794
• Monoisotopic Mass: 345.08422402
• SMILES: B(O)(O)c1cn(c2c1cc(cc2)OC)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(cn2S(=O)(=O)c1ccc(cc1)C)B(O)O
• InChI: InChI=1S/C16H16BNO5S/c1-11-3-6-13(7-4-11)24(21,22)18-10-15(17(19)20)14-9-12(23-2)5-8-16(14)18/h3-10,19-20H,1-2H3
• InChIKey: HVTVYGVLSXIXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methoxy-1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]boronic acid
• IUPAC Traditional name: 5-methoxy-1-(4-methylbenzenesulfonyl)indol-3-ylboronic acid
• Synonyms: 5-METHOXY-1-[(4-METHYLPHENYL)SULFONYL]-1H-INDOL-3-YLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.495154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1932635
• LogD (pH = 7.4): 3.1603189
• Log P: 3.1937
• Molar Refractivity: 86.2147 cm^3
• Polarizability: 36.742996 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%