ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate

C18H16ClF3O3S — CID 13094104

IUPACethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H16ClF3O3S/c1-3-24-17(23)11(2)25-13-5-7-14(8-6-13)26-16-9-4-12(10-15(16)19)18(20,21)22/h4-11H,3H2,1-2H3
InChIKeyMIQZFVXMMHLNRI-UHFFFAOYSA-N
MW404.84 g/mol
LogP5.84
Rot. Bonds6

About ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate

ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate (PubChem CID 13094104) has the molecular formula C18H16ClF3O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
PubChem CID13094104
Molecular FormulaC18H16ClF3O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Nameethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H16ClF3O3S/c1-3-24-17(23)11(2)25-13-5-7-14(8-6-13)26-16-9-4-12(10-15(16)19)18(20,21)22/h4-11H,3H2,1-2H3
InChIKeyMIQZFVXMMHLNRI-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate (CID 13094104) is ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The InChIKey is MIQZFVXMMHLNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O3S/c1-3-24-17(23)11(2)25-13-5-7-14(8-6-13)26-16-9-4-12(10-15(16)19)18(20,21)22/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate has a molecular weight of 404.84 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate is sourced from PubChem (CID 13094104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).