diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H19F9O4S2 — CID 18547494

IUPACdiethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC(=O)C[S+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H19OS.C4HF9O3S/c1-4-7-9(10)8-11(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyQTXKVHDWYKMQPP-UHFFFAOYSA-M
MW474.41 g/mol
LogP3.97
Rot. Bonds9

About diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547494) has the molecular formula C13H19F9O4S2 and a molecular weight of 474.41 g/mol. Its IUPAC name is diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namediethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547494
Molecular FormulaC13H19F9O4S2
Molecular Weight474.41 g/mol
Exact Mass474.06
IUPAC Namediethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC(=O)C[S+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H19OS.C4HF9O3S/c1-4-7-9(10)8-11(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyQTXKVHDWYKMQPP-UHFFFAOYSA-M
XLogP3.97
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547494) is diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCC(=O)C[S+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is QTXKVHDWYKMQPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19OS.C4HF9O3S/c1-4-7-9(10)8-11(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 474.41 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).