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

C18H16ClF3O5S — CID 11647791

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

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

3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 11647791) has the molecular formula C18H16ClF3O5S and a molecular weight of 436.84 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID11647791
Molecular FormulaC18H16ClF3O5S
Molecular Weight436.84 g/mol
Exact Mass436.04
IUPAC Name3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C(F)(F)F)ccc2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C18H16ClF3O5S/c1-2-28(25,26)13-6-7-15(14(19)10-13)27-16-9-12(18(20,21)22)5-3-11(16)4-8-17(23)24/h3,5-7,9-10H,2,4,8H2,1H3,(H,23,24)
InChIKeyQYTODLAIJFZCNY-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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid (CID 11647791) is 3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid is CCS(=O)(=O)c1ccc(Oc2cc(C(F)(F)F)ccc2CCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is QYTODLAIJFZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O5S/c1-2-28(25,26)13-6-7-15(14(19)10-13)27-16-9-12(18(20,21)22)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-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid?
3-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)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-[2-(2-chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 11647791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).