3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C18H16ClF3O5S — CID 11568297

IUPAC3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3O5S/c1-2-28(25,26)13-6-7-15(14(10-13)18(20,21)22)27-16-9-12(19)5-3-11(16)4-8-17(23)24/h3,5-7,9-10H,2,4,8H2,1H3,(H,23,24)
InChIKeyLXYZXLPKBCHNNZ-UHFFFAOYSA-N
MW436.84 g/mol
LogP4.96
Rot. Bonds7

About 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid

3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 11568297) has the molecular formula C18H16ClF3O5S and a molecular weight of 436.84 g/mol. Its IUPAC name is 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID11568297
Molecular FormulaC18H16ClF3O5S
Molecular Weight436.84 g/mol
Exact Mass436.04
IUPAC Name3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3O5S/c1-2-28(25,26)13-6-7-15(14(10-13)18(20,21)22)27-16-9-12(19)5-3-11(16)4-8-17(23)24/h3,5-7,9-10H,2,4,8H2,1H3,(H,23,24)
InChIKeyLXYZXLPKBCHNNZ-UHFFFAOYSA-N
XLogP4.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid 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

3-[2-[4-Ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid
CID 11495453
3-[2-(2-Cyano-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
CID 11545316
3-[2-[4-Ethylsulfonyl-2-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid
CID 11546263
3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic Acid
CID 11575024
4-Chloro-2-[4-(methylsulfonyl)-2-(trifluoromethyl)phenoxy]-benzeneacetic acid
CID 11625672
3-[2-[2-Chloro-4-(methylsulfonyl)phenoxy]-4-(trifluoromethyl)phenyl]propanoic acid
CID 11625977
3-[2-(2-Chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
CID 11647791
3-[4-Chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid
CID 11667882
3-[2-(2-Chloro-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
CID 11675428
3-[2-(2-Chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
CID 11689279
4-Chloro-2-[4-(methylsulfonyl)-2-(trifluoromethyl)phenoxy]-benzenepropanoic acid
CID 11718760
2-[4-Chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfonyl]phenoxy]phenyl]acetic acid
CID 16122990

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 11568297) is 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid is CCS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CCC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is LXYZXLPKBCHNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O5S/c1-2-28(25,26)13-6-7-15(14(10-13)18(20,21)22)27-16-9-12(19)5-3-11(16)4-8-17(23)24/h3,5-7,9-10H,2,4,8H2,1H3,(H,23,24).
What are the key properties of 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 436.84 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 11568297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).