3,3,4,4,4-pentafluorobutylsulfonyl acetate

C6H7F5O4S — CID 87705662

IUPAC3,3,4,4,4-pentafluorobutylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O4S/c1-4(12)15-16(13,14)3-2-5(7,8)6(9,10)11/h2-3H2,1H3
InChIKeyKKJCEMKAIDPDKE-UHFFFAOYSA-N
MW270.17 g/mol
LogP1.47
Rot. Bonds4

About 3,3,4,4,4-pentafluorobutylsulfonyl acetate

3,3,4,4,4-pentafluorobutylsulfonyl acetate (PubChem CID 87705662) has the molecular formula C6H7F5O4S and a molecular weight of 270.17 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutylsulfonyl acetate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutylsulfonyl acetate
PubChem CID87705662
Molecular FormulaC6H7F5O4S
Molecular Weight270.17 g/mol
Exact Mass270.00
IUPAC Name3,3,4,4,4-pentafluorobutylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O4S/c1-4(12)15-16(13,14)3-2-5(7,8)6(9,10)11/h2-3H2,1H3
InChIKeyKKJCEMKAIDPDKE-UHFFFAOYSA-N
XLogP1.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 51.47
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 acetate?
The IUPAC name of 3,3,4,4,4-pentafluorobutylsulfonyl acetate (CID 87705662) is 3,3,4,4,4-pentafluorobutylsulfonyl acetate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutylsulfonyl acetate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutylsulfonyl acetate is CC(=O)OS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutylsulfonyl acetate?
The InChIKey is KKJCEMKAIDPDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5O4S/c1-4(12)15-16(13,14)3-2-5(7,8)6(9,10)11/h2-3H2,1H3.
What are the key properties of 3,3,4,4,4-pentafluorobutylsulfonyl acetate?
3,3,4,4,4-pentafluorobutylsulfonyl acetate has a molecular weight of 270.17 g/mol, XLogP of 1.47, 4 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 acetate is sourced from PubChem (CID 87705662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).