1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid

C8H12F6O3S — CID 123148805

IUPAC1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid
SMILESO=S(=O)(O)C(CF)CC(F)(F)CCC(F)(F)CF
InChIInChI=1S/C8H12F6O3S/c9-4-6(18(15,16)17)3-7(11,12)1-2-8(13,14)5-10/h6H,1-5H2,(H,15,16,17)
InChIKeyFJSUESBOLCLOPA-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.62
Rot. Bonds8

About 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid

1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid (PubChem CID 123148805) has the molecular formula C8H12F6O3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid.

Molecular Properties

Compound Name1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid
PubChem CID123148805
Molecular FormulaC8H12F6O3S
Molecular Weight302.24 g/mol
Exact Mass302.04
IUPAC Name1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid
SMILESO=S(=O)(O)C(CF)CC(F)(F)CCC(F)(F)CF
InChIInChI=1S/C8H12F6O3S/c9-4-6(18(15,16)17)3-7(11,12)1-2-8(13,14)5-10/h6H,1-5H2,(H,15,16,17)
InChIKeyFJSUESBOLCLOPA-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6:2 FTSA
CID 119688
1H,1H,2H,2H-Perfluorodecanesulfonic acid
CID 3016044
4:2 Fluorotelomer sulfonic acid
CID 20734543
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-1-octanesulfonic acid
CID 19027325
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanesulfonyl chloride
CID 119685
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanesulfonyl chloride
CID 119686
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonate
CID 23696809
2-(Perfluorohexyl)ethane-1-sulfonate
CID 20734544
10:2 Fluorotelomer sulfonic acid
CID 23136180
9H-Perfluorodecanesulfonic acid
CID 139594539
7H-Perfluorooctanesulfonic acid
CID 139596859
8H-Perfluorononanesulfonic acid
CID 139597653

Frequently Asked Questions

What is the IUPAC name of 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid?
The IUPAC name of 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid (CID 123148805) is 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid.
What is the SMILES notation for 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid?
The canonical SMILES for 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid is O=S(=O)(O)C(CF)CC(F)(F)CCC(F)(F)CF.
What is the InChIKey of 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid?
The InChIKey is FJSUESBOLCLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O3S/c9-4-6(18(15,16)17)3-7(11,12)1-2-8(13,14)5-10/h6H,1-5H2,(H,15,16,17).
What are the key properties of 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid?
1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid has a molecular weight of 302.24 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,7,7,8-hexafluorooctane-2-sulfonic acid is sourced from PubChem (CID 123148805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).