1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid

C7HF15O4S — CID 139595640

IUPAC1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7HF15O4S/c8-1(3(11,12)13,4(14,15)16)5(17,18)26-6(19,20)2(9,10)7(21,22)27(23,24)25/h(H,23,24,25)
InChIKeyJTGNENYBNYOIMR-UHFFFAOYSA-N
MW466.12 g/mol
LogP4.14
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid (PubChem CID 139595640) has the molecular formula C7HF15O4S and a molecular weight of 466.12 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid
PubChem CID139595640
Molecular FormulaC7HF15O4S
Molecular Weight466.12 g/mol
Exact Mass465.94
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7HF15O4S/c8-1(3(11,12)13,4(14,15)16)5(17,18)26-6(19,20)2(9,10)7(21,22)27(23,24)25/h(H,23,24,25)
InChIKeyJTGNENYBNYOIMR-UHFFFAOYSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.12
LogP ≤ 54.14
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 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid (CID 139595640) is 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid?
The InChIKey is JTGNENYBNYOIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF15O4S/c8-1(3(11,12)13,4(14,15)16)5(17,18)26-6(19,20)2(9,10)7(21,22)27(23,24)25/h(H,23,24,25).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid has a molecular weight of 466.12 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]propane-1-sulfonic acid is sourced from PubChem (CID 139595640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).