[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate

C8H2F16O4S — CID 18995430

IUPAC[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2F16O4S/c9-2(10,1-27-29(25,26)8(22,23)24)6(18,19)28-7(20,21)4(13,14)3(11,12)5(15,16)17/h1H2
InChIKeyCKHIQNGWXBWZAA-UHFFFAOYSA-N
MW498.14 g/mol
LogP4.52
Rot. Bonds8

About [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate

[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate (PubChem CID 18995430) has the molecular formula C8H2F16O4S and a molecular weight of 498.14 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate
PubChem CID18995430
Molecular FormulaC8H2F16O4S
Molecular Weight498.14 g/mol
Exact Mass497.94
IUPAC Name[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2F16O4S/c9-2(10,1-27-29(25,26)8(22,23)24)6(18,19)28-7(20,21)4(13,14)3(11,12)5(15,16)17/h1H2
InChIKeyCKHIQNGWXBWZAA-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.14
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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 [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate (CID 18995430) is [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate?
The InChIKey is CKHIQNGWXBWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F16O4S/c9-2(10,1-27-29(25,26)8(22,23)24)6(18,19)28-7(20,21)4(13,14)3(11,12)5(15,16)17/h1H2.
What are the key properties of [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate?
[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate has a molecular weight of 498.14 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 18995430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).