1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid

C5H3F9O4S — CID 14028422

IUPAC1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F9O4S/c6-2(7,3(8,9)10)1-18-4(11,12)5(13,14)19(15,16)17/h1H2,(H,15,16,17)
InChIKeyXWTCTCSHOWWRRO-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.27
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid (PubChem CID 14028422) has the molecular formula C5H3F9O4S and a molecular weight of 330.12 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid
PubChem CID14028422
Molecular FormulaC5H3F9O4S
Molecular Weight330.12 g/mol
Exact Mass329.96
IUPAC Name1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F9O4S/c6-2(7,3(8,9)10)1-18-4(11,12)5(13,14)19(15,16)17/h1H2,(H,15,16,17)
InChIKeyXWTCTCSHOWWRRO-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.27
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-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid (CID 14028422) is 1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid?
The InChIKey is XWTCTCSHOWWRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F9O4S/c6-2(7,3(8,9)10)1-18-4(11,12)5(13,14)19(15,16)17/h1H2,(H,15,16,17).
What are the key properties of 1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid has a molecular weight of 330.12 g/mol, XLogP of 2.27, 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-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid is sourced from PubChem (CID 14028422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).