quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H6F9NO3S — CID 135052857

IUPACquinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H6F9NO3S/c14-10(15,12(18,19)20)11(16,17)13(21,22)27(24,25)26-9-6-5-7-3-1-2-4-8(7)23-9/h1-6H
InChIKeyHVKYFJRVPLYLCS-UHFFFAOYSA-N
MW427.24 g/mol
LogP4.37
Rot. Bonds5

About quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 135052857) has the molecular formula C13H6F9NO3S and a molecular weight of 427.24 g/mol. Its IUPAC name is quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namequinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID135052857
Molecular FormulaC13H6F9NO3S
Molecular Weight427.24 g/mol
Exact Mass426.99
IUPAC Namequinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H6F9NO3S/c14-10(15,12(18,19)20)11(16,17)13(21,22)27(24,25)26-9-6-5-7-3-1-2-4-8(7)23-9/h1-6H
InChIKeyHVKYFJRVPLYLCS-UHFFFAOYSA-N
XLogP4.37
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Quinolin-8-yl nonafluorobutane-1-sulfonate
CID 13168750
6-Quinolinyl trifluoromethanesulfonate
CID 15290358
2-Cyanoquinolin-8-yl trifluoromethanesulfonate
CID 23236778
(2-Phenylquinolin-4-yl) methanesulfonate
CID 14954068
[1-(Trifluoromethylsulfonyl)indol-2-yl] trifluoromethanesulfonate
CID 10408484
2-(Trifluoromethylsulfonyloxy)quinoline
CID 11196667
5-Quinolyl trifluoromethanesulfonate
CID 11471403
2-Methylquinolin-4-yl trifluoromethanesulfonate
CID 14657657
2-Methylquinolin-5-yl trifluoromethanesulfonate
CID 49851899
2-(Difluoromethoxy)quinoline
CID 56617448
Phenanthridin-6-yl trifluoromethanesulfonate
CID 58159739
Quinolin-7-yl trifluoromethanesulfonate
CID 59296115

Frequently Asked Questions

What is the IUPAC name of quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 135052857) is quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc2ccccc2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is HVKYFJRVPLYLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F9NO3S/c14-10(15,12(18,19)20)11(16,17)13(21,22)27(24,25)26-9-6-5-7-3-1-2-4-8(7)23-9/h1-6H.
What are the key properties of quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 427.24 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 135052857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).