methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium

C7H10F3O3SZr- — CID 160569225

IUPACmethyl trifluoromethanesulfonate;penta-1,3-diene;zirconium
SMILESCOS(=O)(=O)C(F)(F)F.[H]/[C-]=C\C=CC.[Zr]
InChIInChI=1S/C5H7.C2H3F3O3S.Zr/c1-3-5-4-2;1-8-9(6,7)2(3,4)5;/h1,3-5H,2H3;1H3;/q-1;;
InChIKeyTVJYGMDSJONLOZ-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.03
Rot. Bonds2

About methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium

methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium (PubChem CID 160569225) has the molecular formula C7H10F3O3SZr- and a molecular weight of 322.44 g/mol. Its IUPAC name is methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium.

Molecular Properties

Compound Namemethyl trifluoromethanesulfonate;penta-1,3-diene;zirconium
PubChem CID160569225
Molecular FormulaC7H10F3O3SZr-
Molecular Weight322.44 g/mol
Exact Mass320.94
IUPAC Namemethyl trifluoromethanesulfonate;penta-1,3-diene;zirconium
SMILESCOS(=O)(=O)C(F)(F)F.[H]/[C-]=C\C=CC.[Zr]
InChIInChI=1S/C5H7.C2H3F3O3S.Zr/c1-3-5-4-2;1-8-9(6,7)2(3,4)5;/h1,3-5H,2H3;1H3;/q-1;;
InChIKeyTVJYGMDSJONLOZ-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium?
The IUPAC name of methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium (CID 160569225) is methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium.
What is the SMILES notation for methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium?
The canonical SMILES for methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium is COS(=O)(=O)C(F)(F)F.[H]/[C-]=C\C=CC.[Zr].
What is the InChIKey of methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium?
The InChIKey is TVJYGMDSJONLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7.C2H3F3O3S.Zr/c1-3-5-4-2;1-8-9(6,7)2(3,4)5;/h1,3-5H,2H3;1H3;/q-1;;.
What are the key properties of methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium?
methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium has a molecular weight of 322.44 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium is sourced from PubChem (CID 160569225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).