[2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate

C6H3F11O6S — CID 174345703

IUPAC[2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(O)(CF)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F11O6S/c7-1-2(18,23-24(19,20)6(15,16)17)21-3(8,9)4(10,11)22-5(12,13)14/h18H,1H2
InChIKeyAPQLEWKMABCKPH-UHFFFAOYSA-N
MW412.13 g/mol
LogP2.21
Rot. Bonds7

About [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate

[2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate (PubChem CID 174345703) has the molecular formula C6H3F11O6S and a molecular weight of 412.13 g/mol. Its IUPAC name is [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate
PubChem CID174345703
Molecular FormulaC6H3F11O6S
Molecular Weight412.13 g/mol
Exact Mass411.95
IUPAC Name[2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(O)(CF)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F11O6S/c7-1-2(18,23-24(19,20)6(15,16)17)21-3(8,9)4(10,11)22-5(12,13)14/h18H,1H2
InChIKeyAPQLEWKMABCKPH-UHFFFAOYSA-N
XLogP2.21
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.13
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate (CID 174345703) is [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate is O=S(=O)(OC(O)(CF)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate?
The InChIKey is APQLEWKMABCKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F11O6S/c7-1-2(18,23-24(19,20)6(15,16)17)21-3(8,9)4(10,11)22-5(12,13)14/h18H,1H2.
What are the key properties of [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate?
[2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate has a molecular weight of 412.13 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 174345703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).