bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene

C9H8F9FeO6S3+ — CID 162061609

IUPACbis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene
SMILESO=S(=O)(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+2].[H]/[C-]=C\C=CC
InChIInChI=1S/C5H7.C4HF9O6S3.Fe/c1-3-5-4-2;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13;/h1,3-5H,2H3;1H;/q-1;;+2
InChIKeyHWHRLYQFTQEDSZ-UHFFFAOYSA-N
MW535.19 g/mol
LogP2.62
Rot. Bonds4

About bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene (PubChem CID 162061609) has the molecular formula C9H8F9FeO6S3+ and a molecular weight of 535.19 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene
PubChem CID162061609
Molecular FormulaC9H8F9FeO6S3+
Molecular Weight535.19 g/mol
Exact Mass534.87
IUPAC Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene
SMILESO=S(=O)(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+2].[H]/[C-]=C\C=CC
InChIInChI=1S/C5H7.C4HF9O6S3.Fe/c1-3-5-4-2;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13;/h1,3-5H,2H3;1H;/q-1;;+2
InChIKeyHWHRLYQFTQEDSZ-UHFFFAOYSA-N
XLogP2.62
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium
CID 160569225
penta-1,3-diene;titanium
CID 152746419
iridium(3+);penta-1,3-diene
CID 172785621
penta-1,3-diene;ytterbium
CID 154342036
penta-1,3-diene;zirconium(4+);triiodide
CID 174911383
penta-1,3-diene;titanium;trihydrochloride
CID 173377653
bis(penta-1,3-diene);zirconium(2+);dihydrochloride
CID 173003583
carbanide;penta-1,3-diene;zirconium(4+)
CID 140974875
carbanide;penta-1,3-diene;platinum(4+)
CID 141374787
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;sulfane
CID 175721690
methane;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 157404640
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane
CID 89277222

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene?
The IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene (CID 162061609) is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene.
What is the SMILES notation for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene?
The canonical SMILES for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene is O=S(=O)(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+2].[H]/[C-]=C\C=CC.
What is the InChIKey of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene?
The InChIKey is HWHRLYQFTQEDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7.C4HF9O6S3.Fe/c1-3-5-4-2;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13;/h1,3-5H,2H3;1H;/q-1;;+2.
What are the key properties of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene?
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene has a molecular weight of 535.19 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;iron(2+);penta-1,3-diene is sourced from PubChem (CID 162061609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).