1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate

C5H6F6O4S — CID 87624901

IUPAC1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate
SMILESO=S(=O)(O)OC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C5H6F6O4S/c6-4(7,8)1-3(2-5(9,10)11)15-16(12,13)14/h3H,1-2H2,(H,12,13,14)
InChIKeyWTJGXWROJDJLRX-UHFFFAOYSA-N
MW276.15 g/mol
LogP2.08
Rot. Bonds4

About 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate

1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate (PubChem CID 87624901) has the molecular formula C5H6F6O4S and a molecular weight of 276.15 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate
PubChem CID87624901
Molecular FormulaC5H6F6O4S
Molecular Weight276.15 g/mol
Exact Mass275.99
IUPAC Name1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate
SMILESO=S(=O)(O)OC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C5H6F6O4S/c6-4(7,8)1-3(2-5(9,10)11)15-16(12,13)14/h3H,1-2H2,(H,12,13,14)
InChIKeyWTJGXWROJDJLRX-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate?
The IUPAC name of 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate (CID 87624901) is 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate?
The canonical SMILES for 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate is O=S(=O)(O)OC(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate?
The InChIKey is WTJGXWROJDJLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O4S/c6-4(7,8)1-3(2-5(9,10)11)15-16(12,13)14/h3H,1-2H2,(H,12,13,14).
What are the key properties of 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate?
1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate has a molecular weight of 276.15 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoropentan-3-yl hydrogen sulfate is sourced from PubChem (CID 87624901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).