1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate

C12H11F3O4S — CID 142720833

IUPAC1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate
SMILESCC=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H11F3O4S/c1-3-11(19-20(17,18)12(13,14)15)10-6-4-9(5-7-10)8(2)16/h3-7H,1-2H3
InChIKeyBXGGAWNYQDVWNE-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.12
Rot. Bonds4

About 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate

1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate (PubChem CID 142720833) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate
PubChem CID142720833
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate
SMILESCC=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H11F3O4S/c1-3-11(19-20(17,18)12(13,14)15)10-6-4-9(5-7-10)8(2)16/h3-7H,1-2H3
InChIKeyBXGGAWNYQDVWNE-UHFFFAOYSA-N
XLogP3.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244
4-acetyl(11C)benzoic acid
CID 11205952
1-(4-acetylphenyl)ethanone;methane
CID 159515104
trifluoromethylsulfonyl benzoate
CID 11064956
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
CID 11066856
lithium 1-phenylethanone
CID 22269591
1-[4-(1,1-difluoroprop-2-enoxy)phenyl]ethanone
CID 162419086
4-(4-acetylphenoxy)benzoic acid
CID 60723234
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate
CID 10907195
1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate
CID 162411555

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate?
The IUPAC name of 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate (CID 142720833) is 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate?
The canonical SMILES for 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate is CC=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate?
The InChIKey is BXGGAWNYQDVWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-3-11(19-20(17,18)12(13,14)15)10-6-4-9(5-7-10)8(2)16/h3-7H,1-2H3.
What are the key properties of 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate?
1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate is sourced from PubChem (CID 142720833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).