1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid

C5H4F8O4S — CID 87781331

IUPAC1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)COC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F8O4S/c6-2(18(14,15)16)1-17-5(12,13)3(7,8)4(9,10)11/h2H,1H2,(H,14,15,16)
InChIKeyKZOCNUQINBOAIP-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.98
Rot. Bonds5

About 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid

1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid (PubChem CID 87781331) has the molecular formula C5H4F8O4S and a molecular weight of 312.13 g/mol. Its IUPAC name is 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid
PubChem CID87781331
Molecular FormulaC5H4F8O4S
Molecular Weight312.13 g/mol
Exact Mass311.97
IUPAC Name1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)COC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F8O4S/c6-2(18(14,15)16)1-17-5(12,13)3(7,8)4(9,10)11/h2H,1H2,(H,14,15,16)
InChIKeyKZOCNUQINBOAIP-UHFFFAOYSA-N
XLogP1.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.98
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-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid?
The IUPAC name of 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid (CID 87781331) is 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid.
What is the SMILES notation for 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid?
The canonical SMILES for 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid is O=S(=O)(O)C(F)COC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid?
The InChIKey is KZOCNUQINBOAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F8O4S/c6-2(18(14,15)16)1-17-5(12,13)3(7,8)4(9,10)11/h2H,1H2,(H,14,15,16).
What are the key properties of 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid?
1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid has a molecular weight of 312.13 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonic acid is sourced from PubChem (CID 87781331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).