2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid

C21H23F3O7S — CID 59001989

IUPAC2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
SMILESCc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCCOO
InChIInChI=1S/C21H23F3O7S/c1-14-10-18(6-7-19(14)28-8-9-31-27)32-13-17(30-12-20(25)26)11-29-16-4-2-15(3-5-16)21(22,23)24/h2-7,10,17,27H,8-9,11-13H2,1H3,(H,25,26)
InChIKeyGDTFNYBLWKNDAX-UHFFFAOYSA-N
MW476.47 g/mol
LogP4.52
Rot. Bonds13

About 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid

2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid (PubChem CID 59001989) has the molecular formula C21H23F3O7S and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
PubChem CID59001989
Molecular FormulaC21H23F3O7S
Molecular Weight476.47 g/mol
Exact Mass476.11
IUPAC Name2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
SMILESCc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCCOO
InChIInChI=1S/C21H23F3O7S/c1-14-10-18(6-7-19(14)28-8-9-31-27)32-13-17(30-12-20(25)26)11-29-16-4-2-15(3-5-16)21(22,23)24/h2-7,10,17,27H,8-9,11-13H2,1H3,(H,25,26)
InChIKeyGDTFNYBLWKNDAX-UHFFFAOYSA-N
XLogP4.52
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
CID 66670800
2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
CID 70967247
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid (CID 59001989) is 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid is Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCCOO.
What is the InChIKey of 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid?
The InChIKey is GDTFNYBLWKNDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O7S/c1-14-10-18(6-7-19(14)28-8-9-31-27)32-13-17(30-12-20(25)26)11-29-16-4-2-15(3-5-16)21(22,23)24/h2-7,10,17,27H,8-9,11-13H2,1H3,(H,25,26).
What are the key properties of 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid?
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid has a molecular weight of 476.47 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid is sourced from PubChem (CID 59001989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).