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Home > Boronic Acids > 1259279-57-6
1259279-57-6 | 1H-Pyrrolo[2,3-b]pyridine, 5-fluoro-1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CAS No: 1259279-57-6 Catalog No: AG000OZ3 MDL No:
Product Description
Catalog Number:
AG000OZ3
Chemical Name:
1H-Pyrrolo[2,3-b]pyridine, 5-fluoro-1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CAS Number:
1259279-57-6
Molecular Formula:
C20H22BFN2O4S
Molecular Weight:
416.2741
IUPAC Name:
5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
InChI:
InChI=1S/C20H22BFN2O4S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3
InChI Key:
NBTQILYOTKPKRZ-UHFFFAOYSA-N
SMILES:
Fc1cnc2c(c1)c(cn2S(=O)(=O)c1ccc(cc1)C)B1OC(C(O1)(C)C)(C)C
Properties
Complexity:
705
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.138g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
416.274g/mol
Monoisotopic Mass:
416.138g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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