2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C8H2F16O4S — CID 139596985

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H2F16O4S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)28-7(21,22)8(23,24)29(25,26)27/h1H,(H,25,26,27)
InChIKeyRVODMNZNWMCSJP-UHFFFAOYSA-N
MW498.14 g/mol
LogP4.48
Rot. Bonds9

About 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 139596985) has the molecular formula C8H2F16O4S and a molecular weight of 498.14 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID139596985
Molecular FormulaC8H2F16O4S
Molecular Weight498.14 g/mol
Exact Mass497.94
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H2F16O4S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)28-7(21,22)8(23,24)29(25,26)27/h1H,(H,25,26,27)
InChIKeyRVODMNZNWMCSJP-UHFFFAOYSA-N
XLogP4.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.14
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 139596985) is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is RVODMNZNWMCSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F16O4S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)28-7(21,22)8(23,24)29(25,26)27/h1H,(H,25,26,27).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 498.14 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 139596985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).