quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H6F9NO3S — CID 13168750

IUPACquinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2cccnc12)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)26-8-5-1-3-7-4-2-6-23-9(7)8/h1-6H
InChIKeyQXNCMHKRMJEHRR-UHFFFAOYSA-N
MW427.24 g/mol
LogP4.37
Rot. Bonds5

About quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 13168750) has the molecular formula C13H6F9NO3S and a molecular weight of 427.24 g/mol. Its IUPAC name is quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namequinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID13168750
Molecular FormulaC13H6F9NO3S
Molecular Weight427.24 g/mol
Exact Mass426.99
IUPAC Namequinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2cccnc12)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)26-8-5-1-3-7-4-2-6-23-9(7)8/h1-6H
InChIKeyQXNCMHKRMJEHRR-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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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 13168750) is quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cccc2cccnc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is QXNCMHKRMJEHRR-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)26-8-5-1-3-7-4-2-6-23-9(7)8/h1-6H.
What are the key properties of quinolin-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
quinolin-8-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-8-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 13168750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).