2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid

C20H20ClF3O3S — CID 11453276

IUPAC2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O3S/c1-2-13(11-27-16-6-4-15(5-7-16)20(22,23)24)12-28-18-8-3-14(9-17(18)21)10-19(25)26/h3-9,13H,2,10-12H2,1H3,(H,25,26)
InChIKeyPOIUYYCLCDTXNS-UHFFFAOYSA-N
MW432.89 g/mol
LogP6.18
Rot. Bonds9

About 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid

2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid (PubChem CID 11453276) has the molecular formula C20H20ClF3O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid
PubChem CID11453276
Molecular FormulaC20H20ClF3O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC Name2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O3S/c1-2-13(11-27-16-6-4-15(5-7-16)20(22,23)24)12-28-18-8-3-14(9-17(18)21)10-19(25)26/h3-9,13H,2,10-12H2,1H3,(H,25,26)
InChIKeyPOIUYYCLCDTXNS-UHFFFAOYSA-N
XLogP6.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-Chloro-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137642920
Methyl 2-(2-chlorophenyl)sulfanyl-2-(4-methoxyphenyl)penta-3,4-dienoate
CID 23248189
2-[3-Chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid
CID 11166708
2-[3-Chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11178408
2-[3-Chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11178409
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic Acid
CID 11223800
2-[3-Chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11305047
2-[3-chloro-4-[(2R)-2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11465458
S-ethoxycarbonylmethyl 3-(2'-chloro-4'-trifluoromethylphenoxy)phenylthioacetate
CID 13630155
7-(4-Fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid
CID 19878707
2-[4-[2-Chloro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoic acid
CID 20278421
Ethyl 2-[4-(4-chlorophenyl)sulfanylphenyl]-2-[4-(trifluoromethyl)phenoxy]acetate
CID 22761019

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid (CID 11453276) is 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid is CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid?
The InChIKey is POIUYYCLCDTXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O3S/c1-2-13(11-27-16-6-4-15(5-7-16)20(22,23)24)12-28-18-8-3-14(9-17(18)21)10-19(25)26/h3-9,13H,2,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid?
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid has a molecular weight of 432.89 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 11453276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).