(2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid

C19H19F3O5S — CID 54585643

IUPAC(2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C19H19F3O5S/c1-4-28(25,26)14-6-7-15(11(2)9-14)16-10-13(19(20,21)22)5-8-17(16)27-12(3)18(23)24/h5-10,12H,4H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyUTDANZPJNOWLLZ-GFCCVEGCSA-N
MW416.42 g/mol
LogP4.33
Rot. Bonds6

About (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid

(2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 54585643) has the molecular formula C19H19F3O5S and a molecular weight of 416.42 g/mol. Its IUPAC name is (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID54585643
Molecular FormulaC19H19F3O5S
Molecular Weight416.42 g/mol
Exact Mass416.09
IUPAC Name(2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C19H19F3O5S/c1-4-28(25,26)14-6-7-15(11(2)9-14)16-10-13(19(20,21)22)5-8-17(16)27-12(3)18(23)24/h5-10,12H,4H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyUTDANZPJNOWLLZ-GFCCVEGCSA-N
XLogP4.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid (CID 54585643) is (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is UTDANZPJNOWLLZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19F3O5S/c1-4-28(25,26)14-6-7-15(11(2)9-14)16-10-13(19(20,21)22)5-8-17(16)27-12(3)18(23)24/h5-10,12H,4H2,1-3H3,(H,23,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid?
(2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 416.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 54585643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).