1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid

C9HF19O5S — CID 139596849

IUPAC1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C9HF19O5S/c10-1(11,3(14,15)9(27,28)34(29,30)31)2(12,13)5(19,20)32-7(23,24)8(25,26)33-6(21,22)4(16,17)18/h(H,29,30,31)
InChIKeyQWRKHDUHWTVYAZ-UHFFFAOYSA-N
MW582.13 g/mol
LogP5.34
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid (PubChem CID 139596849) has the molecular formula C9HF19O5S and a molecular weight of 582.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid
PubChem CID139596849
Molecular FormulaC9HF19O5S
Molecular Weight582.13 g/mol
Exact Mass581.92
IUPAC Name1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C9HF19O5S/c10-1(11,3(14,15)9(27,28)34(29,30)31)2(12,13)5(19,20)32-7(23,24)8(25,26)33-6(21,22)4(16,17)18/h(H,29,30,31)
InChIKeyQWRKHDUHWTVYAZ-UHFFFAOYSA-N
XLogP5.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.13
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid (CID 139596849) is 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid?
The InChIKey is QWRKHDUHWTVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF19O5S/c10-1(11,3(14,15)9(27,28)34(29,30)31)2(12,13)5(19,20)32-7(23,24)8(25,26)33-6(21,22)4(16,17)18/h(H,29,30,31).
What are the key properties of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid has a molecular weight of 582.13 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]pentane-1-sulfonic acid is sourced from PubChem (CID 139596849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).