3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate

C7H4F12O3S — CID 22465757

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F12O3S/c8-3(9,1-2-22-23(20,21)7(17,18)19)4(10,11)5(12,13)6(14,15)16/h1-2H2
InChIKeyBZPMRPBNUBBPDV-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.71
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate

3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate (PubChem CID 22465757) has the molecular formula C7H4F12O3S and a molecular weight of 396.15 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate
PubChem CID22465757
Molecular FormulaC7H4F12O3S
Molecular Weight396.15 g/mol
Exact Mass395.97
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F12O3S/c8-3(9,1-2-22-23(20,21)7(17,18)19)4(10,11)5(12,13)6(14,15)16/h1-2H2
InChIKeyBZPMRPBNUBBPDV-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.71
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 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate (CID 22465757) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate is O=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate?
The InChIKey is BZPMRPBNUBBPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12O3S/c8-3(9,1-2-22-23(20,21)7(17,18)19)4(10,11)5(12,13)6(14,15)16/h1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate has a molecular weight of 396.15 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl trifluoromethanesulfonate is sourced from PubChem (CID 22465757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).