ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate

C12H13F3O4S — CID 58198449

IUPACethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-3-19-11(16)8(2)20(17,18)10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyXIHFTFCUZRFSGJ-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate

ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate (PubChem CID 58198449) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
PubChem CID58198449
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-3-19-11(16)8(2)20(17,18)10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyXIHFTFCUZRFSGJ-UHFFFAOYSA-N
XLogP2.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
CID 46596027
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 140993502
2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 67642786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate (CID 58198449) is ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate is CCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate?
The InChIKey is XIHFTFCUZRFSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-3-19-11(16)8(2)20(17,18)10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate?
ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate has a molecular weight of 310.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate is sourced from PubChem (CID 58198449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).