2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid

C21H23F3O4S — CID 16726113

IUPAC2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
SMILESCC[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O4S/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)13-29-18-8-9-19(14(2)10-18)28-12-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyKSCZMOSACZKJJW-OAHLLOKOSA-N
MW428.47 g/mol
LogP5.67
Rot. Bonds10

About 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid (PubChem CID 16726113) has the molecular formula C21H23F3O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
PubChem CID16726113
Molecular FormulaC21H23F3O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
SMILESCC[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O4S/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)13-29-18-8-9-19(14(2)10-18)28-12-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyKSCZMOSACZKJJW-OAHLLOKOSA-N
XLogP5.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
CID 11213332
2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
CID 70967247
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-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid
CID 11453276
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid (CID 16726113) is 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid is CC[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid?
The InChIKey is KSCZMOSACZKJJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F3O4S/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)13-29-18-8-9-19(14(2)10-18)28-12-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid has a molecular weight of 428.47 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 16726113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).