1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid

C4H2F8O4S — CID 53261446

IUPAC1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(OC(F)(F)C(F)(F)F)C(F)F
InChIInChI=1S/C4H2F8O4S/c5-1(6)2(7,17(13,14)15)16-4(11,12)3(8,9)10/h1H,(H,13,14,15)
InChIKeyKLABERDQJQVFBL-UHFFFAOYSA-N
MW298.11 g/mol
LogP1.93
Rot. Bonds4

About 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid

1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid (PubChem CID 53261446) has the molecular formula C4H2F8O4S and a molecular weight of 298.11 g/mol. Its IUPAC name is 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
PubChem CID53261446
Molecular FormulaC4H2F8O4S
Molecular Weight298.11 g/mol
Exact Mass297.95
IUPAC Name1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(OC(F)(F)C(F)(F)F)C(F)F
InChIInChI=1S/C4H2F8O4S/c5-1(6)2(7,17(13,14)15)16-4(11,12)3(8,9)10/h1H,(H,13,14,15)
InChIKeyKLABERDQJQVFBL-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 51.93
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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Related Compounds

Perfluoro(2-ethoxyethane)sulfonic acid
CID 2776108
PFSA-ether; C6HF13O5S
CID 22568736
1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonyl Fluoride
CID 10881108
Perfluoro-2-(trifluoromethoxy)ethanesulfonic acid
CID 20758409
OPFLSA_ii n=4
CID 101454725
1,1,2,2-Tetrafluoro-2-{[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoroethoxy)propan-2-yl]oxy}ethane-1-sulfonic acid
CID 138395264
HOPFLSA n=5
CID 139595509
OPFLSA_i n=3
CID 139595640
OPFLSA_i n=2
CID 139596680
Oxa-PFSAs(n3)
CID 139597355
Perfluorohexane ether sulfonate
CID 12865309
2-(1,2,2,2-Tetrafluoroethoxy)perfluoroethanesulfonic acid
CID 87285272

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The IUPAC name of 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid (CID 53261446) is 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The canonical SMILES for 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid is O=S(=O)(O)C(F)(OC(F)(F)C(F)(F)F)C(F)F.
What is the InChIKey of 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The InChIKey is KLABERDQJQVFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F8O4S/c5-1(6)2(7,17(13,14)15)16-4(11,12)3(8,9)10/h1H,(H,13,14,15).
What are the key properties of 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid has a molecular weight of 298.11 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid is sourced from PubChem (CID 53261446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).