3,3,4,4,4-pentafluorobutylsulfonyl propanoate

C7H9F5O4S — CID 91606745

IUPAC3,3,4,4,4-pentafluorobutylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O4S/c1-2-5(13)16-17(14,15)4-3-6(8,9)7(10,11)12/h2-4H2,1H3
InChIKeyWLPZLIGMNSPOOF-UHFFFAOYSA-N
MW284.20 g/mol
LogP1.86
Rot. Bonds5

About 3,3,4,4,4-pentafluorobutylsulfonyl propanoate

3,3,4,4,4-pentafluorobutylsulfonyl propanoate (PubChem CID 91606745) has the molecular formula C7H9F5O4S and a molecular weight of 284.20 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutylsulfonyl propanoate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutylsulfonyl propanoate
PubChem CID91606745
Molecular FormulaC7H9F5O4S
Molecular Weight284.20 g/mol
Exact Mass284.01
IUPAC Name3,3,4,4,4-pentafluorobutylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O4S/c1-2-5(13)16-17(14,15)4-3-6(8,9)7(10,11)12/h2-4H2,1H3
InChIKeyWLPZLIGMNSPOOF-UHFFFAOYSA-N
XLogP1.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobutylsulfonyl propanoate?
The IUPAC name of 3,3,4,4,4-pentafluorobutylsulfonyl propanoate (CID 91606745) is 3,3,4,4,4-pentafluorobutylsulfonyl propanoate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutylsulfonyl propanoate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutylsulfonyl propanoate is CCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutylsulfonyl propanoate?
The InChIKey is WLPZLIGMNSPOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O4S/c1-2-5(13)16-17(14,15)4-3-6(8,9)7(10,11)12/h2-4H2,1H3.
What are the key properties of 3,3,4,4,4-pentafluorobutylsulfonyl propanoate?
3,3,4,4,4-pentafluorobutylsulfonyl propanoate has a molecular weight of 284.20 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutylsulfonyl propanoate is sourced from PubChem (CID 91606745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).