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

C12H13F3O4S — CID 43174233

IUPACethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O4S/c1-2-19-11(16)6-7-20(17,18)10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,2,6-7H2,1H3
InChIKeyJYIWYJCMZWVXJG-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.43
Rot. Bonds5

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

ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate (PubChem CID 43174233) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
PubChem CID43174233
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Nameethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O4S/c1-2-19-11(16)6-7-20(17,18)10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,2,6-7H2,1H3
InChIKeyJYIWYJCMZWVXJG-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

Analyze ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
CID 106807681
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 23037560
ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate
CID 52689632
ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 106584509
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate
CID 59161865
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol
CID 83957465

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate?
The IUPAC name of ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate (CID 43174233) is ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate?
The canonical SMILES for ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate?
The InChIKey is JYIWYJCMZWVXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-2-19-11(16)6-7-20(17,18)10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate?
ethyl 3-[3-(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-[3-(trifluoromethyl)phenyl]sulfonylpropanoate is sourced from PubChem (CID 43174233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).