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

C17H14F4O5S — CID 58333663

IUPAC2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(F)c1
InChIInChI=1S/C17H14F4O5S/c1-2-27(24,25)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyKKRCWFMPEDXLBG-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.77
Rot. Bonds6

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

2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 58333663) has the molecular formula C17H14F4O5S and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID58333663
Molecular FormulaC17H14F4O5S
Molecular Weight406.35 g/mol
Exact Mass406.05
IUPAC Name2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(F)c1
InChIInChI=1S/C17H14F4O5S/c1-2-27(24,25)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyKKRCWFMPEDXLBG-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[2-(2-chloro-5-sulfamoylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11315819
2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 54580767
2-[2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333669
2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 160514058
2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11515553
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333643
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131
2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333700
2-[2-(4-ethylsulfonylphenyl)-4-methoxyphenoxy]acetic acid
CID 11393975
2-[4-chloro-2-[2-fluoro-4-(methoxymethyl)phenyl]phenoxy]acetic acid
CID 70673149

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 58333663) is 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(F)c1.
What is the InChIKey of 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is KKRCWFMPEDXLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O5S/c1-2-27(24,25)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23).
What are the key properties of 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 406.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 58333663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).