(6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C23H12F9NO3S — CID 146653709

IUPAC(6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3cccc4cccnc34)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H12F9NO3S/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18/h1-12H
InChIKeyMVLKETYUPCEZTC-UHFFFAOYSA-N
MW553.40 g/mol
LogP7.19
Rot. Bonds6

About (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 146653709) has the molecular formula C23H12F9NO3S and a molecular weight of 553.40 g/mol. Its IUPAC name is (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID146653709
Molecular FormulaC23H12F9NO3S
Molecular Weight553.40 g/mol
Exact Mass553.04
IUPAC Name(6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3cccc4cccnc34)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H12F9NO3S/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18/h1-12H
InChIKeyMVLKETYUPCEZTC-UHFFFAOYSA-N
XLogP7.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.40
LogP ≤ 57.19
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 (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 146653709) is (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc2cc(-c3cccc4cccnc34)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is MVLKETYUPCEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F9NO3S/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18/h1-12H.
What are the key properties of (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 553.40 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-quinolin-8-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 146653709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).