bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)

C14H20O6S2Zr — CID 22372870

IUPACbis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)
SMILESCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+4]
InChIInChI=1S/2C5H5.2C2H6O3S.Zr/c2*1-2-4-5-3-1;2*1-2-6(3,4)5;/h2*1-3H,4H2;2*2H2,1H3,(H,3,4,5);/q2*-1;;;+4/p-2
InChIKeyOEMYQECLSMSQMF-UHFFFAOYSA-L
MW439.67 g/mol
LogP1.71
Rot. Bonds2

About bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)

bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+) (PubChem CID 22372870) has the molecular formula C14H20O6S2Zr and a molecular weight of 439.67 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)
PubChem CID22372870
Molecular FormulaC14H20O6S2Zr
Molecular Weight439.67 g/mol
Exact Mass437.97
IUPAC Namebis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)
SMILESCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+4]
InChIInChI=1S/2C5H5.2C2H6O3S.Zr/c2*1-2-4-5-3-1;2*1-2-6(3,4)5;/h2*1-3H,4H2;2*2H2,1H3,(H,3,4,5);/q2*-1;;;+4/p-2
InChIKeyOEMYQECLSMSQMF-UHFFFAOYSA-L
XLogP1.71
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.67
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+) (CID 22372870) is bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+) is CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)?
The InChIKey is OEMYQECLSMSQMF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.2C2H6O3S.Zr/c2*1-2-4-5-3-1;2*1-2-6(3,4)5;/h2*1-3H,4H2;2*2H2,1H3,(H,3,4,5);/q2*-1;;;+4/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+)?
bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+) has a molecular weight of 439.67 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);ethanesulfonate;zirconium(4+) is sourced from PubChem (CID 22372870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).