1,1,8,8,8-pentafluorooctane-1-sulfonic acid

C8H13F5O3S — CID 141491851

IUPAC1,1,8,8,8-pentafluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCCCCCC(F)(F)F
InChIInChI=1S/C8H13F5O3S/c9-7(10,11)5-3-1-2-4-6-8(12,13)17(14,15)16/h1-6H2,(H,14,15,16)
InChIKeyNYCJDWSTWBIXPB-UHFFFAOYSA-N
MW284.25 g/mol
LogP3.37
Rot. Bonds7

About 1,1,8,8,8-pentafluorooctane-1-sulfonic acid

1,1,8,8,8-pentafluorooctane-1-sulfonic acid (PubChem CID 141491851) has the molecular formula C8H13F5O3S and a molecular weight of 284.25 g/mol. Its IUPAC name is 1,1,8,8,8-pentafluorooctane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,8,8,8-pentafluorooctane-1-sulfonic acid
PubChem CID141491851
Molecular FormulaC8H13F5O3S
Molecular Weight284.25 g/mol
Exact Mass284.05
IUPAC Name1,1,8,8,8-pentafluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCCCCCC(F)(F)F
InChIInChI=1S/C8H13F5O3S/c9-7(10,11)5-3-1-2-4-6-8(12,13)17(14,15)16/h1-6H2,(H,14,15,16)
InChIKeyNYCJDWSTWBIXPB-UHFFFAOYSA-N
XLogP3.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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 1,1,8,8,8-pentafluorooctane-1-sulfonic acid?
The IUPAC name of 1,1,8,8,8-pentafluorooctane-1-sulfonic acid (CID 141491851) is 1,1,8,8,8-pentafluorooctane-1-sulfonic acid.
What is the SMILES notation for 1,1,8,8,8-pentafluorooctane-1-sulfonic acid?
The canonical SMILES for 1,1,8,8,8-pentafluorooctane-1-sulfonic acid is O=S(=O)(O)C(F)(F)CCCCCCC(F)(F)F.
What is the InChIKey of 1,1,8,8,8-pentafluorooctane-1-sulfonic acid?
The InChIKey is NYCJDWSTWBIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F5O3S/c9-7(10,11)5-3-1-2-4-6-8(12,13)17(14,15)16/h1-6H2,(H,14,15,16).
What are the key properties of 1,1,8,8,8-pentafluorooctane-1-sulfonic acid?
1,1,8,8,8-pentafluorooctane-1-sulfonic acid has a molecular weight of 284.25 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8,8,8-pentafluorooctane-1-sulfonic acid is sourced from PubChem (CID 141491851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).