bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)

C12H20F6O6S2Zr — CID 161308514

IUPACbis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)
SMILESC1CCCC1.C1CCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zr+2]
InChIInChI=1S/2C5H10.2CHF3O3S.Zr/c2*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h2*1-5H2;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyNGSUOBRMIHTWLQ-UHFFFAOYSA-L
MW529.63 g/mol
LogP4.00
Rot. Bonds

About bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)

bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+) (PubChem CID 161308514) has the molecular formula C12H20F6O6S2Zr and a molecular weight of 529.63 g/mol. Its IUPAC name is bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)
PubChem CID161308514
Molecular FormulaC12H20F6O6S2Zr
Molecular Weight529.63 g/mol
Exact Mass527.97
IUPAC Namebis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)
SMILESC1CCCC1.C1CCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zr+2]
InChIInChI=1S/2C5H10.2CHF3O3S.Zr/c2*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h2*1-5H2;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyNGSUOBRMIHTWLQ-UHFFFAOYSA-L
XLogP4.00
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)?
The IUPAC name of bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+) (CID 161308514) is bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+).
What is the SMILES notation for bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)?
The canonical SMILES for bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+) is C1CCCC1.C1CCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zr+2].
What is the InChIKey of bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)?
The InChIKey is NGSUOBRMIHTWLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H10.2CHF3O3S.Zr/c2*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h2*1-5H2;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+)?
bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+) has a molecular weight of 529.63 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);bis(trifluoromethanesulfonate);zirconium(2+) is sourced from PubChem (CID 161308514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).