3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C17H14F4O5S — CID 11575024

IUPAC3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F4O5S/c1-27(24,25)12-5-6-14(13(9-12)17(19,20)21)26-15-8-11(18)4-2-10(15)3-7-16(22)23/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)
InChIKeyXANVPUFOSVISCJ-UHFFFAOYSA-N
MW406.35 g/mol
LogP4.06
Rot. Bonds6

About 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid

3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 11575024) has the molecular formula C17H14F4O5S and a molecular weight of 406.35 g/mol. Its IUPAC name is 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID11575024
Molecular FormulaC17H14F4O5S
Molecular Weight406.35 g/mol
Exact Mass406.05
IUPAC Name3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F4O5S/c1-27(24,25)12-5-6-14(13(9-12)17(19,20)21)26-15-8-11(18)4-2-10(15)3-7-16(22)23/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)
InChIKeyXANVPUFOSVISCJ-UHFFFAOYSA-N
XLogP4.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 11575024) is 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid is CS(=O)(=O)c1ccc(Oc2cc(F)ccc2CCC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is XANVPUFOSVISCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O5S/c1-27(24,25)12-5-6-14(13(9-12)17(19,20)21)26-15-8-11(18)4-2-10(15)3-7-16(22)23/h2,4-6,8-9H,3,7H2,1H3,(H,22,23).
What are the key properties of 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 406.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 11575024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).