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

C18H16F4O5S — CID 11495453

IUPAC3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C18H16F4O5S/c1-2-28(25,26)16-7-6-13(10-14(16)18(20,21)22)27-15-9-12(19)5-3-11(15)4-8-17(23)24/h3,5-7,9-10H,2,4,8H2,1H3,(H,23,24)
InChIKeyVDWKPURXTMUUIA-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.45
Rot. Bonds7

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

3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid (PubChem CID 11495453) has the molecular formula C18H16F4O5S and a molecular weight of 420.38 g/mol. Its IUPAC name is 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid
PubChem CID11495453
Molecular FormulaC18H16F4O5S
Molecular Weight420.38 g/mol
Exact Mass420.07
IUPAC Name3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C18H16F4O5S/c1-2-28(25,26)16-7-6-13(10-14(16)18(20,21)22)27-15-9-12(19)5-3-11(15)4-8-17(23)24/h3,5-7,9-10H,2,4,8H2,1H3,(H,23,24)
InChIKeyVDWKPURXTMUUIA-UHFFFAOYSA-N
XLogP4.45
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid (CID 11495453) is 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid is CCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid?
The InChIKey is VDWKPURXTMUUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O5S/c1-2-28(25,26)16-7-6-13(10-14(16)18(20,21)22)27-15-9-12(19)5-3-11(15)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-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid?
3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid has a molecular weight of 420.38 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenoxy]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 11495453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).