3,3,3-trifluoropropylsulfonyl acetate

C5H7F3O4S — CID 87529734

IUPAC3,3,3-trifluoropropylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-4(9)12-13(10,11)3-2-5(6,7)8/h2-3H2,1H3
InChIKeyUYYXSOMUJAALJG-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.83
Rot. Bonds3

About 3,3,3-trifluoropropylsulfonyl acetate

3,3,3-trifluoropropylsulfonyl acetate (PubChem CID 87529734) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is 3,3,3-trifluoropropylsulfonyl acetate.

Molecular Properties

Compound Name3,3,3-trifluoropropylsulfonyl acetate
PubChem CID87529734
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Name3,3,3-trifluoropropylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-4(9)12-13(10,11)3-2-5(6,7)8/h2-3H2,1H3
InChIKeyUYYXSOMUJAALJG-UHFFFAOYSA-N
XLogP0.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropylsulfonyl acetate?
The IUPAC name of 3,3,3-trifluoropropylsulfonyl acetate (CID 87529734) is 3,3,3-trifluoropropylsulfonyl acetate.
What is the SMILES notation for 3,3,3-trifluoropropylsulfonyl acetate?
The canonical SMILES for 3,3,3-trifluoropropylsulfonyl acetate is CC(=O)OS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropylsulfonyl acetate?
The InChIKey is UYYXSOMUJAALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c1-4(9)12-13(10,11)3-2-5(6,7)8/h2-3H2,1H3.
What are the key properties of 3,3,3-trifluoropropylsulfonyl acetate?
3,3,3-trifluoropropylsulfonyl acetate has a molecular weight of 220.17 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylsulfonyl acetate is sourced from PubChem (CID 87529734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).