benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate

C12H13F3O5S — CID 87077899

IUPACbenzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate
SMILESCC(OS(=O)(=O)CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13F3O5S/c1-9(20-21(17,18)8-12(13,14)15)11(16)19-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyFUYNGVIWFAKWCF-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.03
Rot. Bonds6

About benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate

benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate (PubChem CID 87077899) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namebenzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate
PubChem CID87077899
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Namebenzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate
SMILESCC(OS(=O)(=O)CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13F3O5S/c1-9(20-21(17,18)8-12(13,14)15)11(16)19-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyFUYNGVIWFAKWCF-UHFFFAOYSA-N
XLogP2.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
benzyl (2S)-2-aminopropanoate
CID 726858
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
CID 11090772
benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
CID 11035557
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate?
The IUPAC name of benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate (CID 87077899) is benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate.
What is the SMILES notation for benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate?
The canonical SMILES for benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate is CC(OS(=O)(=O)CC(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate?
The InChIKey is FUYNGVIWFAKWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5S/c1-9(20-21(17,18)8-12(13,14)15)11(16)19-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate?
benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate has a molecular weight of 326.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate is sourced from PubChem (CID 87077899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).