[8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate

C11H5F6NO3S — CID 125495879

IUPAC[8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccnc2c(C(F)(F)F)cccc12)C(F)(F)F
InChIInChI=1S/C11H5F6NO3S/c12-10(13,14)7-3-1-2-6-8(4-5-18-9(6)7)21-22(19,20)11(15,16)17/h1-5H
InChIKeyOQXPRRGSSXYFJH-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.48
Rot. Bonds2

About [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate

[8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate (PubChem CID 125495879) has the molecular formula C11H5F6NO3S and a molecular weight of 345.22 g/mol. Its IUPAC name is [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
PubChem CID125495879
Molecular FormulaC11H5F6NO3S
Molecular Weight345.22 g/mol
Exact Mass344.99
IUPAC Name[8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccnc2c(C(F)(F)F)cccc12)C(F)(F)F
InChIInChI=1S/C11H5F6NO3S/c12-10(13,14)7-3-1-2-6-8(4-5-18-9(6)7)21-22(19,20)11(15,16)17/h1-5H
InChIKeyOQXPRRGSSXYFJH-UHFFFAOYSA-N
XLogP3.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Quinolin-8-yl nonafluorobutane-1-sulfonate
CID 13168750
Potassium hydroxyquinoline sulfate
CID 23672298
8-Quinolinyl trifluoromethanesulfonate
CID 3660089
6-Quinolinyl trifluoromethanesulfonate
CID 15290358
8-Quinolinyl mesylate
CID 52106067
6-Methoxyquinolin-4-yl nonafluorobutane-1-sulfonate
CID 125511108
Quinoline, 4-(2,2,2-trifluoroethoxy)-
CID 13515592
Isoquinolin-1-yl trifluoromethanesulfonate
CID 14360974
1,6-Naphthyridin-5-yl trifluoromethanesulfonate
CID 44890805
(2-Phenylquinolin-4-yl) methanesulfonate
CID 14954068
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
2-(Trifluoromethylsulfonyloxy)quinoline
CID 11196667

Frequently Asked Questions

What is the IUPAC name of [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate (CID 125495879) is [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccnc2c(C(F)(F)F)cccc12)C(F)(F)F.
What is the InChIKey of [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate?
The InChIKey is OQXPRRGSSXYFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6NO3S/c12-10(13,14)7-3-1-2-6-8(4-5-18-9(6)7)21-22(19,20)11(15,16)17/h1-5H.
What are the key properties of [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate?
[8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate has a molecular weight of 345.22 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 125495879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).