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

C4H5F5O4S — CID 87096031

IUPAC2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOC(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O4S/c5-3(6,7)4(8,9)13-1-2-14(10,11)12/h1-2H2,(H,10,11,12)
InChIKeyIVFKUDNWVSUCFQ-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.05
Rot. Bonds4

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

2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid (PubChem CID 87096031) has the molecular formula C4H5F5O4S and a molecular weight of 244.14 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
PubChem CID87096031
Molecular FormulaC4H5F5O4S
Molecular Weight244.14 g/mol
Exact Mass243.98
IUPAC Name2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOC(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O4S/c5-3(6,7)4(8,9)13-1-2-14(10,11)12/h1-2H2,(H,10,11,12)
InChIKeyIVFKUDNWVSUCFQ-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.05
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

4-(1,1,2,2,3,3,4,4,4-Nonafluorobutoxy)-1-butanesulfonic acid
CID 85879429
2-(1,2,2,2-Tetrafluoroethoxy)perfluoroethanesulfonic acid
CID 87285272
1,1,2,2-Tetrafluoro-2-(2,2,2-trifluoroethoxy)ethane-1-sulfonic acid
CID 14028421
1,1,2,2-Tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid
CID 14028422
1,1,2,2-Tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid
CID 14028423
(3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid
CID 18393329
3-Fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid
CID 21832538
1-(1,1,2,2,2-Pentafluoroethoxy)ethanesulfonic acid
CID 22564633
3-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]propane-1-sulfonic acid
CID 53864714
2-(1,2,2-Trifluoroethenoxy)ethanesulfonic acid
CID 54073996
2,2-Difluoro-2-[1,1,1,2-tetrafluoro-3-(fluoromethoxy)propan-2-yl]oxyethanesulfonic acid
CID 58214139
2-Ethoxy-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58616349

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid (CID 87096031) is 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid is O=S(=O)(O)CCOC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The InChIKey is IVFKUDNWVSUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O4S/c5-3(6,7)4(8,9)13-1-2-14(10,11)12/h1-2H2,(H,10,11,12).
What are the key properties of 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid has a molecular weight of 244.14 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid is sourced from PubChem (CID 87096031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).