3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid

C12H11F3O7S — CID 58900342

IUPAC3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid
SMILESCC(=O)Oc1ccc(CC(OS(=O)(=O)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C12H11F3O7S/c1-7(16)21-9-4-2-8(3-5-9)6-10(11(17)18)22-23(19,20)12(13,14)15/h2-5,10H,6H2,1H3,(H,17,18)
InChIKeyOAEGHFHEXWAJBG-UHFFFAOYSA-N
MW356.27 g/mol
LogP1.47
Rot. Bonds6

About 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid

3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid (PubChem CID 58900342) has the molecular formula C12H11F3O7S and a molecular weight of 356.27 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid
PubChem CID58900342
Molecular FormulaC12H11F3O7S
Molecular Weight356.27 g/mol
Exact Mass356.02
IUPAC Name3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid
SMILESCC(=O)Oc1ccc(CC(OS(=O)(=O)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C12H11F3O7S/c1-7(16)21-9-4-2-8(3-5-9)6-10(11(17)18)22-23(19,20)12(13,14)15/h2-5,10H,6H2,1H3,(H,17,18)
InChIKeyOAEGHFHEXWAJBG-UHFFFAOYSA-N
XLogP1.47
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 18926415
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
CID 172811551
[4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate
CID 162869573

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid (CID 58900342) is 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid is CC(=O)Oc1ccc(CC(OS(=O)(=O)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid?
The InChIKey is OAEGHFHEXWAJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O7S/c1-7(16)21-9-4-2-8(3-5-9)6-10(11(17)18)22-23(19,20)12(13,14)15/h2-5,10H,6H2,1H3,(H,17,18).
What are the key properties of 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid?
3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid has a molecular weight of 356.27 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid is sourced from PubChem (CID 58900342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).