(1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate

C10H14F8O4S — CID 54384896

IUPAC(1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate
SMILESCCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H14F8O4S/c1-2-3-4-5-6-21-9(14,15)8(12,13)7(11)22-23(19,20)10(16,17)18/h7H,2-6H2,1H3
InChIKeyVCNCKCSAXSTLTN-UHFFFAOYSA-N
MW382.27 g/mol
LogP3.97
Rot. Bonds10

About (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate

(1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate (PubChem CID 54384896) has the molecular formula C10H14F8O4S and a molecular weight of 382.27 g/mol. Its IUPAC name is (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate
PubChem CID54384896
Molecular FormulaC10H14F8O4S
Molecular Weight382.27 g/mol
Exact Mass382.05
IUPAC Name(1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate
SMILESCCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H14F8O4S/c1-2-3-4-5-6-21-9(14,15)8(12,13)7(11)22-23(19,20)10(16,17)18/h7H,2-6H2,1H3
InChIKeyVCNCKCSAXSTLTN-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

6-(Trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
CID 15815068
[2,2,3,3-Tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propyl] trifluoromethanesulfonate
CID 18995438
2,2,3,3,4,4-Hexafluoro-5-butoxypentyl trifluoromethanesulfonate
CID 19028485
6-Ethoxy-2,2,3,3,4,4,5,5-octafluorohexyl trifluoromethanesulfonate
CID 20082761
2,2,3,3,4,4-Hexafluoro-5-ethoxypentyl trifluoromethanesulfonate
CID 21832544
[1,2,2-Trifluoro-2-(2-hexoxyethoxy)ethyl] trifluoromethanesulfonate
CID 53674948
(3-Butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
CID 54079987
(1,2,2,3,3-Pentafluoro-3-octoxypropyl) trifluoromethanesulfonate
CID 57028588
(3-Decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
CID 57113878
7-Butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate
CID 58961996
[2,2,3,3,4,4,5,5-Octafluoro-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]hexyl] trifluoromethanesulfonate
CID 87329135
[1,1,2,2-Tetrafluoro-2-(2-hexoxyethoxy)ethyl] trifluoromethanesulfonate
CID 88160594

Frequently Asked Questions

What is the IUPAC name of (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate?
The IUPAC name of (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate (CID 54384896) is (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate.
What is the SMILES notation for (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate?
The canonical SMILES for (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate is CCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate?
The InChIKey is VCNCKCSAXSTLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F8O4S/c1-2-3-4-5-6-21-9(14,15)8(12,13)7(11)22-23(19,20)10(16,17)18/h7H,2-6H2,1H3.
What are the key properties of (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate?
(1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate has a molecular weight of 382.27 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3-pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate is sourced from PubChem (CID 54384896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).