2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid

C18H17F3O3S2 — CID 22504791

IUPAC2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccccc2SC(F)(F)F)c(C)cc1OCC(=O)O
InChIInChI=1S/C18H17F3O3S2/c1-11-8-16(12(2)7-14(11)24-9-17(22)23)25-10-13-5-3-4-6-15(13)26-18(19,20)21/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyZPLSFXLECAMCAZ-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.67
Rot. Bonds7

About 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid

2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 22504791) has the molecular formula C18H17F3O3S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID22504791
Molecular FormulaC18H17F3O3S2
Molecular Weight402.46 g/mol
Exact Mass402.06
IUPAC Name2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccccc2SC(F)(F)F)c(C)cc1OCC(=O)O
InChIInChI=1S/C18H17F3O3S2/c1-11-8-16(12(2)7-14(11)24-9-17(22)23)25-10-13-5-3-4-6-15(13)26-18(19,20)21/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyZPLSFXLECAMCAZ-UHFFFAOYSA-N
XLogP5.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
Phenoxyacetic acid-ether, 9
CID 44143316
Phenoxyacetic acid-ether, 11
CID 44143318
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-5-methoxy-2-methylphenoxy)acetic acid
CID 10174350
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-[2-[(4-Methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11280270

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid (CID 22504791) is 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2ccccc2SC(F)(F)F)c(C)cc1OCC(=O)O.
What is the InChIKey of 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is ZPLSFXLECAMCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3S2/c1-11-8-16(12(2)7-14(11)24-9-17(22)23)25-10-13-5-3-4-6-15(13)26-18(19,20)21/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid?
2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 402.46 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 22504791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).