quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C17H6F17NO3S — CID 11215772

IUPACquinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2cccnc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H6F17NO3S/c18-10(19,12(22,23)14(26,27)16(30,31)32)11(20,21)13(24,25)15(28,29)17(33,34)39(36,37)38-8-5-1-3-7-4-2-6-35-9(7)8/h1-6H
InChIKeyDWMUEDHBUIWEII-UHFFFAOYSA-N
MW627.27 g/mol
LogP6.91
Rot. Bonds9

About quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 11215772) has the molecular formula C17H6F17NO3S and a molecular weight of 627.27 g/mol. Its IUPAC name is quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namequinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID11215772
Molecular FormulaC17H6F17NO3S
Molecular Weight627.27 g/mol
Exact Mass626.98
IUPAC Namequinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2cccnc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H6F17NO3S/c18-10(19,12(22,23)14(26,27)16(30,31)32)11(20,21)13(24,25)15(28,29)17(33,34)39(36,37)38-8-5-1-3-7-4-2-6-35-9(7)8/h1-6H
InChIKeyDWMUEDHBUIWEII-UHFFFAOYSA-N
XLogP6.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.27
LogP ≤ 56.91
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 11215772) is quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=S(=O)(Oc1cccc2cccnc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is DWMUEDHBUIWEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F17NO3S/c18-10(19,12(22,23)14(26,27)16(30,31)32)11(20,21)13(24,25)15(28,29)17(33,34)39(36,37)38-8-5-1-3-7-4-2-6-35-9(7)8/h1-6H.
What are the key properties of quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 627.27 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 11215772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).