1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate

C5H4F8O4S — CID 87624973

IUPAC1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate
SMILESO=S(=O)(O)OC(CC(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F8O4S/c6-3(7,8)1-2(17-18(14,15)16)4(9,10)5(11,12)13/h2H,1H2,(H,14,15,16)
InChIKeyFXEUIZJSIQPFOY-UHFFFAOYSA-N
MW312.13 g/mol
LogP2.32
Rot. Bonds4

About 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate

1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate (PubChem CID 87624973) has the molecular formula C5H4F8O4S and a molecular weight of 312.13 g/mol. Its IUPAC name is 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate.

Molecular Properties

Compound Name1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate
PubChem CID87624973
Molecular FormulaC5H4F8O4S
Molecular Weight312.13 g/mol
Exact Mass311.97
IUPAC Name1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate
SMILESO=S(=O)(O)OC(CC(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F8O4S/c6-3(7,8)1-2(17-18(14,15)16)4(9,10)5(11,12)13/h2H,1H2,(H,14,15,16)
InChIKeyFXEUIZJSIQPFOY-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 52.32
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 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate?
The IUPAC name of 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate (CID 87624973) is 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate.
What is the SMILES notation for 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate?
The canonical SMILES for 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate is O=S(=O)(O)OC(CC(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate?
The InChIKey is FXEUIZJSIQPFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F8O4S/c6-3(7,8)1-2(17-18(14,15)16)4(9,10)5(11,12)13/h2H,1H2,(H,14,15,16).
What are the key properties of 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate?
1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate has a molecular weight of 312.13 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,5,5,5-octafluoropentan-3-yl hydrogen sulfate is sourced from PubChem (CID 87624973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).