2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid

C21H23F3O5S2 — CID 66670800

IUPAC2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
SMILESCCOC(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O5S2/c1-3-27-17(11-28-15-4-6-16(7-5-15)29-21(22,23)24)12-30-18-8-9-19(14(2)10-18)31-13-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)
InChIKeyLFMZRUYXGJBWCB-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.65
Rot. Bonds12

About 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid

2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid (PubChem CID 66670800) has the molecular formula C21H23F3O5S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
PubChem CID66670800
Molecular FormulaC21H23F3O5S2
Molecular Weight476.54 g/mol
Exact Mass476.09
IUPAC Name2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
SMILESCCOC(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O5S2/c1-3-27-17(11-28-15-4-6-16(7-5-15)29-21(22,23)24)12-30-18-8-9-19(14(2)10-18)31-13-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)
InChIKeyLFMZRUYXGJBWCB-UHFFFAOYSA-N
XLogP5.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
CID 11213332
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene
CID 141140640
4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol
CID 70967264
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol
CID 121479683

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid (CID 66670800) is 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid is CCOC(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid?
The InChIKey is LFMZRUYXGJBWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O5S2/c1-3-27-17(11-28-15-4-6-16(7-5-15)29-21(22,23)24)12-30-18-8-9-19(14(2)10-18)31-13-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid?
2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid has a molecular weight of 476.54 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid is sourced from PubChem (CID 66670800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).