1-(4-methylbenzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 806364
• Molecular Formular: C21H24BNO4S
• Molecular Mass: 397.29556
• Monoisotopic Mass: 397.15190965
• SMILES: CC1(C)OB(OC1(C)C)c1cn(c2c1cccc2)S(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H24BNO4S/c1-15-10-12-16(13-11-15)28(24,25)23-14-18(17-8-6-7-9-19(17)23)22-26-20(2,3)21(4,5)27-22/h6-14H,1-5H3
• InChIKey: KRZHRMGPJBEROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 1-(TOLUENE-4-SULFONYL)-1H-INDOLE-3-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073354-51-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.707
• LogD (pH = 7.4): 5.707
• Log P: 5.707
• Molar Refractivity: 104.8611 cm^3
• Polarizability: 44.701004 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%