2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate

C9H2F18O3S — CID 11016909

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F18O3S/c10-2(11,1-30-31(28,29)9(25,26)27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2
InChIKeyQUAJSEUQBPUVAU-UHFFFAOYSA-N
MW532.14 g/mol
LogP5.23
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate (PubChem CID 11016909) has the molecular formula C9H2F18O3S and a molecular weight of 532.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate
PubChem CID11016909
Molecular FormulaC9H2F18O3S
Molecular Weight532.14 g/mol
Exact Mass531.94
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F18O3S/c10-2(11,1-30-31(28,29)9(25,26)27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2
InChIKeyQUAJSEUQBPUVAU-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.14
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate (CID 11016909) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate?
The InChIKey is QUAJSEUQBPUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F18O3S/c10-2(11,1-30-31(28,29)9(25,26)27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate has a molecular weight of 532.14 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate is sourced from PubChem (CID 11016909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).