3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid

C11H11F3O6S — CID 174204150

IUPAC3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
SMILESO=C(O)C(COCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O6S/c12-11(13,14)21(17,18)20-9(10(15)16)7-19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyOGUSJQOGRGIWGT-UHFFFAOYSA-N
MW328.26 g/mol
LogP1.52
Rot. Bonds7

About 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid

3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid (PubChem CID 174204150) has the molecular formula C11H11F3O6S and a molecular weight of 328.26 g/mol. Its IUPAC name is 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid.

Molecular Properties

Compound Name3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
PubChem CID174204150
Molecular FormulaC11H11F3O6S
Molecular Weight328.26 g/mol
Exact Mass328.02
IUPAC Name3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
SMILESO=C(O)C(COCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O6S/c12-11(13,14)21(17,18)20-9(10(15)16)7-19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyOGUSJQOGRGIWGT-UHFFFAOYSA-N
XLogP1.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 18926415
benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
CID 11090772
[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 10373193
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
2-methoxy-3-(2-phenylmethoxyethoxy)propanoic acid
CID 134423784
(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
CID 129057985
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
CID 11035557
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid?
The IUPAC name of 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid (CID 174204150) is 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid.
What is the SMILES notation for 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid?
The canonical SMILES for 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid is O=C(O)C(COCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid?
The InChIKey is OGUSJQOGRGIWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O6S/c12-11(13,14)21(17,18)20-9(10(15)16)7-19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16).
What are the key properties of 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid?
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid has a molecular weight of 328.26 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid is sourced from PubChem (CID 174204150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).