(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid

C18H16ClF3O5S — CID 54586638

IUPAC(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(Cl)c1
InChIInChI=1S/C18H16ClF3O5S/c1-3-28(25,26)12-5-6-13(15(19)9-12)14-8-11(18(20,21)22)4-7-16(14)27-10(2)17(23)24/h4-10H,3H2,1-2H3,(H,23,24)/t10-/m1/s1
InChIKeyGBVPNEKWRGIPPU-SNVBAGLBSA-N
MW436.84 g/mol
LogP4.67
Rot. Bonds6

About (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid

(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 54586638) has the molecular formula C18H16ClF3O5S and a molecular weight of 436.84 g/mol. Its IUPAC name is (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID54586638
Molecular FormulaC18H16ClF3O5S
Molecular Weight436.84 g/mol
Exact Mass436.04
IUPAC Name(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(Cl)c1
InChIInChI=1S/C18H16ClF3O5S/c1-3-28(25,26)12-5-6-13(15(19)9-12)14-8-11(18(20,21)22)4-7-16(14)27-10(2)17(23)24/h4-10H,3H2,1-2H3,(H,23,24)/t10-/m1/s1
InChIKeyGBVPNEKWRGIPPU-SNVBAGLBSA-N
XLogP4.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid (CID 54586638) is (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(Cl)c1.
What is the InChIKey of (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is GBVPNEKWRGIPPU-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16ClF3O5S/c1-3-28(25,26)12-5-6-13(15(19)9-12)14-8-11(18(20,21)22)4-7-16(14)27-10(2)17(23)24/h4-10H,3H2,1-2H3,(H,23,24)/t10-/m1/s1.
What are the key properties of (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 436.84 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 54586638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).