2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate

C5H2F10O3S — CID 2774894

IUPAC2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F10O3S/c6-2(7,3(8,9)4(10,11)12)1-18-19(16,17)5(13,14)15/h1H2
InChIKeyNFLLLSBGBGDVEO-UHFFFAOYSA-N
MW332.12 g/mol
LogP2.69
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate

2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate (PubChem CID 2774894) has the molecular formula C5H2F10O3S and a molecular weight of 332.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate
PubChem CID2774894
Molecular FormulaC5H2F10O3S
Molecular Weight332.12 g/mol
Exact Mass331.96
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F10O3S/c6-2(7,3(8,9)4(10,11)12)1-18-19(16,17)5(13,14)15/h1H2
InChIKeyNFLLLSBGBGDVEO-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 52.69
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 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate (CID 2774894) is 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate?
The InChIKey is NFLLLSBGBGDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F10O3S/c6-2(7,3(8,9)4(10,11)12)1-18-19(16,17)5(13,14)15/h1H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate?
2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate has a molecular weight of 332.12 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate is sourced from PubChem (CID 2774894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).