3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride

C5H5F4NO4S — CID 23262826

IUPAC3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride
SMILESCC(=O)NC(=O)C(C(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C5H5F4NO4S/c1-2(11)10-4(12)3(5(6,7)8)15(9,13)14/h3H,1H3,(H,10,11,12)
InChIKeyRFUCUKJUCVZFFK-UHFFFAOYSA-N
MW251.16 g/mol
LogP-0.12
Rot. Bonds2

About 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride

3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride (PubChem CID 23262826) has the molecular formula C5H5F4NO4S and a molecular weight of 251.16 g/mol. Its IUPAC name is 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride.

Molecular Properties

Compound Name3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride
PubChem CID23262826
Molecular FormulaC5H5F4NO4S
Molecular Weight251.16 g/mol
Exact Mass250.99
IUPAC Name3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride
SMILESCC(=O)NC(=O)C(C(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C5H5F4NO4S/c1-2(11)10-4(12)3(5(6,7)8)15(9,13)14/h3H,1H3,(H,10,11,12)
InChIKeyRFUCUKJUCVZFFK-UHFFFAOYSA-N
XLogP-0.12
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride?
The IUPAC name of 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride (CID 23262826) is 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride.
What is the SMILES notation for 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride?
The canonical SMILES for 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride is CC(=O)NC(=O)C(C(F)(F)F)S(=O)(=O)F.
What is the InChIKey of 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride?
The InChIKey is RFUCUKJUCVZFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F4NO4S/c1-2(11)10-4(12)3(5(6,7)8)15(9,13)14/h3H,1H3,(H,10,11,12).
What are the key properties of 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride?
3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride has a molecular weight of 251.16 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-1,1,1-trifluoro-3-oxopropane-2-sulfonyl fluoride is sourced from PubChem (CID 23262826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).