2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid

C27H24F6O5S — CID 11490050

IUPAC2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SCC(COc2ccc(C(F)(F)F)cc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C27H24F6O5S/c1-17-12-23(10-11-24(17)38-15-25(34)35)39-16-18(13-36-21-6-2-19(3-7-21)26(28,29)30)14-37-22-8-4-20(5-9-22)27(31,32)33/h2-12,18H,13-16H2,1H3,(H,34,35)
InChIKeyLMAFXMUKSGANBL-UHFFFAOYSA-N
MW574.54 g/mol
LogP7.36
Rot. Bonds12

About 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid (PubChem CID 11490050) has the molecular formula C27H24F6O5S and a molecular weight of 574.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid
PubChem CID11490050
Molecular FormulaC27H24F6O5S
Molecular Weight574.54 g/mol
Exact Mass574.12
IUPAC Name2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SCC(COc2ccc(C(F)(F)F)cc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C27H24F6O5S/c1-17-12-23(10-11-24(17)38-15-25(34)35)39-16-18(13-36-21-6-2-19(3-7-21)26(28,29)30)14-37-22-8-4-20(5-9-22)27(31,32)33/h2-12,18H,13-16H2,1H3,(H,34,35)
InChIKeyLMAFXMUKSGANBL-UHFFFAOYSA-N
XLogP7.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid (CID 11490050) is 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid is Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid?
The InChIKey is LMAFXMUKSGANBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6O5S/c1-17-12-23(10-11-24(17)38-15-25(34)35)39-16-18(13-36-21-6-2-19(3-7-21)26(28,29)30)14-37-22-8-4-20(5-9-22)27(31,32)33/h2-12,18H,13-16H2,1H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid has a molecular weight of 574.54 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-[4-(trifluoromethyl)phenoxy]-2-[[4-(trifluoromethyl)phenoxy]methyl]propyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11490050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).