bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane

C13H18Cu2F6O3S2 — CID 161166656

IUPACbis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane
SMILESC1=CCCCCC=C1.FC(F)(F)CCCC(F)(F)F.O=S([O-])([O-])=S.[Cu+].[Cu+]
InChIInChI=1S/C8H12.C5H6F6.2Cu.H2O3S2/c1-2-4-6-8-7-5-3-1;6-4(7,8)2-1-3-5(9,10)11;;;1-5(2,3)4/h1-4H,5-8H2;1-3H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyUQQAUZASQUEBHE-UHFFFAOYSA-L
MW527.50 g/mol
LogP4.94
Rot. Bonds2

About bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane

bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane (PubChem CID 161166656) has the molecular formula C13H18Cu2F6O3S2 and a molecular weight of 527.50 g/mol. Its IUPAC name is bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane.

Molecular Properties

Compound Namebis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane
PubChem CID161166656
Molecular FormulaC13H18Cu2F6O3S2
Molecular Weight527.50 g/mol
Exact Mass525.92
IUPAC Namebis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane
SMILESC1=CCCCCC=C1.FC(F)(F)CCCC(F)(F)F.O=S([O-])([O-])=S.[Cu+].[Cu+]
InChIInChI=1S/C8H12.C5H6F6.2Cu.H2O3S2/c1-2-4-6-8-7-5-3-1;6-4(7,8)2-1-3-5(9,10)11;;;1-5(2,3)4/h1-4H,5-8H2;1-3H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyUQQAUZASQUEBHE-UHFFFAOYSA-L
XLogP4.94
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane?
The IUPAC name of bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane (CID 161166656) is bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane.
What is the SMILES notation for bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane?
The canonical SMILES for bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane is C1=CCCCCC=C1.FC(F)(F)CCCC(F)(F)F.O=S([O-])([O-])=S.[Cu+].[Cu+].
What is the InChIKey of bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane?
The InChIKey is UQQAUZASQUEBHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H12.C5H6F6.2Cu.H2O3S2/c1-2-4-6-8-7-5-3-1;6-4(7,8)2-1-3-5(9,10)11;;;1-5(2,3)4/h1-4H,5-8H2;1-3H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane?
bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane has a molecular weight of 527.50 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));cycloocta-1,3-diene;dioxido-oxo-sulfanylidene-λ6-sulfane;1,1,1,5,5,5-hexafluoropentane is sourced from PubChem (CID 161166656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).