[4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C29H36B2F3NO7S — CID 123278556

IUPAC[4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ncccc12
InChIInChI=1S/C17H12F3NO3S.C12H24B2O4/c1-11-4-9-15(16-14(11)3-2-10-21-16)12-5-7-13(8-6-12)24-25(22,23)17(18,19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2-10H,1H3;1-8H3
InChIKeyULGWPJODAXVWDK-UHFFFAOYSA-N
MW621.29 g/mol
LogP6.69
Rot. Bonds4

About [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

[4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 123278556) has the molecular formula C29H36B2F3NO7S and a molecular weight of 621.29 g/mol. Its IUPAC name is [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name[4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID123278556
Molecular FormulaC29H36B2F3NO7S
Molecular Weight621.29 g/mol
Exact Mass621.24
IUPAC Name[4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ncccc12
InChIInChI=1S/C17H12F3NO3S.C12H24B2O4/c1-11-4-9-15(16-14(11)3-2-10-21-16)12-5-7-13(8-6-12)24-25(22,23)17(18,19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2-10H,1H3;1-8H3
InChIKeyULGWPJODAXVWDK-UHFFFAOYSA-N
XLogP6.69
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.29
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

(5-Phenylquinolin-8-yl) trifluoromethanesulfonate
CID 134956175
(3,5-Ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate
CID 12026824
(4-Quinolin-5-ylphenyl) trifluoromethanesulfonate
CID 23295225
[6-(5-Decylpyridin-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 54058380
Trifluoro-methanesulfonic acid 2-methyl-8-(2,4,6-trimethyl-phenyl)-quinolin-4-yl ester
CID 54320035
(3-Quinolin-5-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 57689031
[4-(5-Methylquinolin-8-yl)phenyl] trifluoromethanesulfonate
CID 58315910
[5-(4-Methylphenyl)quinolin-8-yl] trifluoromethanesulfonate
CID 58316275
Benzo[h]quinolin-10-yl trifluoromethanesulfonate
CID 58323735
[4-(Isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 59715665
[1-[(4-Butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate
CID 59715734
(4-Quinolin-8-yl)phenyl trifluoromethanesulfonate
CID 86653334

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 123278556) is [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ncccc12.
What is the InChIKey of [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is ULGWPJODAXVWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3S.C12H24B2O4/c1-11-4-9-15(16-14(11)3-2-10-21-16)12-5-7-13(8-6-12)24-25(22,23)17(18,19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2-10H,1H3;1-8H3.
What are the key properties of [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
[4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 621.29 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 123278556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).