(2-acetyl-4-fluorophenyl) trifluoromethanesulfonate

C9H6F4O4S — CID 59717614

IUPAC(2-acetyl-4-fluorophenyl) trifluoromethanesulfonate
SMILESCC(=O)c1cc(F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F4O4S/c1-5(14)7-4-6(10)2-3-8(7)17-18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyBFYNSRPOEXVMHO-UHFFFAOYSA-N
MW286.20 g/mol
LogP2.26
Rot. Bonds3

About (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate

(2-acetyl-4-fluorophenyl) trifluoromethanesulfonate (PubChem CID 59717614) has the molecular formula C9H6F4O4S and a molecular weight of 286.20 g/mol. Its IUPAC name is (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-acetyl-4-fluorophenyl) trifluoromethanesulfonate
PubChem CID59717614
Molecular FormulaC9H6F4O4S
Molecular Weight286.20 g/mol
Exact Mass285.99
IUPAC Name(2-acetyl-4-fluorophenyl) trifluoromethanesulfonate
SMILESCC(=O)c1cc(F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F4O4S/c1-5(14)7-4-6(10)2-3-8(7)17-18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyBFYNSRPOEXVMHO-UHFFFAOYSA-N
XLogP2.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-4-fluorophenol
CID 95992
1-(5-Fluoro-2-hydroxyphenyl)propan-1-one
CID 2063328
1,2-Benzoxathiin-4(3H)-one, 2,2-dioxide
CID 2736322
1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one
CID 2736976
4'-Fluoro-2'-hydroxyacetophenone
CID 2737326
4-Acetylphenyl Trifluoromethanesulfonate
CID 2769355
2'-(Trifluoromethoxy)acetophenone
CID 2777176
2-Trifluoroacetylphenol
CID 2761164
1-(3-Fluoro-2-hydroxyphenyl)ethanone
CID 10773176
2'-Fluoro-6'-hydroxyacetophenone
CID 2737324
5'-Fluoro-2'-hydroxybutyrophenone
CID 68465
4-Benzoylphenol trifluoromethanesulfonate
CID 5315060

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate (CID 59717614) is (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate is CC(=O)c1cc(F)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate?
The InChIKey is BFYNSRPOEXVMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O4S/c1-5(14)7-4-6(10)2-3-8(7)17-18(15,16)9(11,12)13/h2-4H,1H3.
What are the key properties of (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate?
(2-acetyl-4-fluorophenyl) trifluoromethanesulfonate has a molecular weight of 286.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-fluorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 59717614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).