1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid

C6HF13O4S — CID 139596680

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6HF13O4S/c7-1(2(8,9)10,3(11,12)13)4(14,15)23-5(16,17)6(18,19)24(20,21)22/h(H,20,21,22)
InChIKeyPTGZEKUJAJUKNV-UHFFFAOYSA-N
MW416.11 g/mol
LogP3.50
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid (PubChem CID 139596680) has the molecular formula C6HF13O4S and a molecular weight of 416.11 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid
PubChem CID139596680
Molecular FormulaC6HF13O4S
Molecular Weight416.11 g/mol
Exact Mass415.94
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6HF13O4S/c7-1(2(8,9)10,3(11,12)13)4(14,15)23-5(16,17)6(18,19)24(20,21)22/h(H,20,21,22)
InChIKeyPTGZEKUJAJUKNV-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 53.50
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-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid (CID 139596680) is 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid is O=S(=O)(O)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-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid?
The InChIKey is PTGZEKUJAJUKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF13O4S/c7-1(2(8,9)10,3(11,12)13)4(14,15)23-5(16,17)6(18,19)24(20,21)22/h(H,20,21,22).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid has a molecular weight of 416.11 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]ethanesulfonic acid is sourced from PubChem (CID 139596680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).