3,3,4,4,4-pentafluorobutyl hydrogen sulfate

C4H5F5O4S — CID 162396676

IUPAC3,3,4,4,4-pentafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O4S/c5-3(6,4(7,8)9)1-2-13-14(10,11)12/h1-2H2,(H,10,11,12)
InChIKeyQXFRKSXYXQTUIP-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.39
Rot. Bonds4

About 3,3,4,4,4-pentafluorobutyl hydrogen sulfate

3,3,4,4,4-pentafluorobutyl hydrogen sulfate (PubChem CID 162396676) has the molecular formula C4H5F5O4S and a molecular weight of 244.14 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutyl hydrogen sulfate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutyl hydrogen sulfate
PubChem CID162396676
Molecular FormulaC4H5F5O4S
Molecular Weight244.14 g/mol
Exact Mass243.98
IUPAC Name3,3,4,4,4-pentafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O4S/c5-3(6,4(7,8)9)1-2-13-14(10,11)12/h1-2H2,(H,10,11,12)
InChIKeyQXFRKSXYXQTUIP-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.39
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 3,3,4,4,4-pentafluorobutyl hydrogen sulfate?
The IUPAC name of 3,3,4,4,4-pentafluorobutyl hydrogen sulfate (CID 162396676) is 3,3,4,4,4-pentafluorobutyl hydrogen sulfate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutyl hydrogen sulfate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutyl hydrogen sulfate is O=S(=O)(O)OCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutyl hydrogen sulfate?
The InChIKey is QXFRKSXYXQTUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O4S/c5-3(6,4(7,8)9)1-2-13-14(10,11)12/h1-2H2,(H,10,11,12).
What are the key properties of 3,3,4,4,4-pentafluorobutyl hydrogen sulfate?
3,3,4,4,4-pentafluorobutyl hydrogen sulfate has a molecular weight of 244.14 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutyl hydrogen sulfate is sourced from PubChem (CID 162396676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).