ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

C14H17F3O6S — CID 11696369

IUPACethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)OCC
InChIInChI=1S/C14H17F3O6S/c1-3-21-12(13(18)22-4-2)9-10-5-7-11(8-6-10)23-24(19,20)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyVASVVWVBABWNOV-LBPRGKRZSA-N
MW370.35 g/mol
LogP2.43
Rot. Bonds8

About ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 11696369) has the molecular formula C14H17F3O6S and a molecular weight of 370.35 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID11696369
Molecular FormulaC14H17F3O6S
Molecular Weight370.35 g/mol
Exact Mass370.07
IUPAC Nameethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)OCC
InChIInChI=1S/C14H17F3O6S/c1-3-21-12(13(18)22-4-2)9-10-5-7-11(8-6-10)23-24(19,20)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyVASVVWVBABWNOV-LBPRGKRZSA-N
XLogP2.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
CID 9816147
(2S)-2-Ethoxy-3-(4-hydroxyphenyl)propanoic acid
CID 9837207
4-(2-Acetoxyethyl)phenol Trifluoromethanesulfonate
CID 11197724
methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate
CID 11224402
Methyl 2-{4-[(trifluoromethyl)sulfonyloxy]phenyl}acetate
CID 10542066
tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 25259681
Methyl-2-methyl-2-(4-{[(trifluoromethyl)sulfonyl]oxy}phenyl)propanoate
CID 86674706
(R)-2-(Trifluoromethylsulfonyloxy)-3-phenylpropanoic acid methyl ester
CID 101709539
methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 11056052
2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic Acid
CID 11705302
Benzyl 2-(trifluoromethylsulfonyloxy)octanoate
CID 86117137
Methyl 4-[5-iodo-2-[[(trifluoromethyl)sulfonyl]oxy]phenyl]butanoate
CID 129843543

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 11696369) is ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)OCC.
What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is VASVVWVBABWNOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F3O6S/c1-3-21-12(13(18)22-4-2)9-10-5-7-11(8-6-10)23-24(19,20)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 370.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 11696369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).