ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate

C12H13F3O4S — CID 106584509

IUPACethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-2-19-11(16)7-8-20(17,18)10-6-4-3-5-9(10)12(13,14)15/h3-6H,2,7-8H2,1H3
InChIKeyZSKQMGBPCHEUBZ-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.43
Rot. Bonds5

About ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate

ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate (PubChem CID 106584509) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
PubChem CID106584509
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Nameethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-2-19-11(16)7-8-20(17,18)10-6-4-3-5-9(10)12(13,14)15/h3-6H,2,7-8H2,1H3
InChIKeyZSKQMGBPCHEUBZ-UHFFFAOYSA-N
XLogP2.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
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3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
ethyl 2-[2-methylpropyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55663353
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
ethyl 3-(N-methyl-2-propylsulfonylanilino)propanoate
CID 62007157
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]acetate
CID 28950851
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 106584559

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate?
The IUPAC name of ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate (CID 106584509) is ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate.
What is the SMILES notation for ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate?
The canonical SMILES for ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate?
The InChIKey is ZSKQMGBPCHEUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-2-19-11(16)7-8-20(17,18)10-6-4-3-5-9(10)12(13,14)15/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate?
ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate has a molecular weight of 310.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate is sourced from PubChem (CID 106584509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).