benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate

C12H13F3O5S — CID 86622523

IUPACbenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCC[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13F3O5S/c1-2-10(20-21(17,18)12(13,14)15)11(16)19-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1
InChIKeyFBOZZDDJQNFVQS-JTQLQIEISA-N
MW326.29 g/mol
LogP2.37
Rot. Bonds6

About benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate

benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 86622523) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID86622523
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Namebenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCC[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13F3O5S/c1-2-10(20-21(17,18)12(13,14)15)11(16)19-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1
InChIKeyFBOZZDDJQNFVQS-JTQLQIEISA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
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

Methyl 2-(benzyloxy)propanoate
CID 561764
Benzyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 15038810
Benzyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 15938555
1-Phenylethyl trifluoroacetate
CID 12886238
Benzyl 2-(difluoromethoxy)acetate
CID 67270747
Benzyl 3-fluoro-2-hydroxypropanoate
CID 90157190
Benzyl 4,4,4-trifluoro-2-methylbutanoate
CID 129964542
Ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 10108632
[(1R)-1-phenylethyl] 2,2,2-trifluoroacetate
CID 12886240
Ethyl (2R)-4-phenyl-2-((trifluoromethanesulfonyl)oxy)butanoate
CID 10860745
Benzyl 2-trifluoromethanesulfonyloxypropionate
CID 11255392
1-(4-Fluorophenyl)ethane-1,2-diyl diacetate
CID 15486591

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate (CID 86622523) is benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate is CC[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is FBOZZDDJQNFVQS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F3O5S/c1-2-10(20-21(17,18)12(13,14)15)11(16)19-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1.
What are the key properties of benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate?
benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 326.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 86622523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).