CID 102057341

C6H9F6LaO6S2-2 — CID 102057341

IUPAC—
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH2]CCC.[La]
InChIInChI=1S/C4H9.2CHF3O3S.La/c1-3-4-2;2*2-1(3,4)8(5,6)7;/h1,3-4H2,2H3;2*(H,5,6,7);/p-2
InChIKeyPUEPIIZOQQPZCK-UHFFFAOYSA-L
MW494.16 g/mol
LogP1.72
Rot. Bonds1

About CID 102057341

CID 102057341 (PubChem CID 102057341) has the molecular formula C6H9F6LaO6S2-2 and a molecular weight of 494.16 g/mol.

Molecular Properties

Compound NameCID 102057341
PubChem CID102057341
Molecular FormulaC6H9F6LaO6S2-2
Molecular Weight494.16 g/mol
Exact Mass493.88
IUPAC Name—
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH2]CCC.[La]
InChIInChI=1S/C4H9.2CHF3O3S.La/c1-3-4-2;2*2-1(3,4)8(5,6)7;/h1,3-4H2,2H3;2*(H,5,6,7);/p-2
InChIKeyPUEPIIZOQQPZCK-UHFFFAOYSA-L
XLogP1.72
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.16
LogP ≤ 51.72
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 CID 102057341?
The IUPAC name of CID 102057341 (CID 102057341) is not available.
What is the SMILES notation for CID 102057341?
The canonical SMILES for CID 102057341 is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH2]CCC.[La].
What is the InChIKey of CID 102057341?
The InChIKey is PUEPIIZOQQPZCK-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9.2CHF3O3S.La/c1-3-4-2;2*2-1(3,4)8(5,6)7;/h1,3-4H2,2H3;2*(H,5,6,7);/p-2.
What are the key properties of CID 102057341?
CID 102057341 has a molecular weight of 494.16 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102057341 is sourced from PubChem (CID 102057341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).