2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid

C23H19F3O4S — CID 10138652

IUPAC2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C23H19F3O4S/c1-15-12-20(10-11-21(15)30-14-22(27)28)31-19-8-6-18(7-9-19)29-13-16-2-4-17(5-3-16)23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyNLUNUJACRBAKIH-UHFFFAOYSA-N
MW448.46 g/mol
LogP6.21
Rot. Bonds8

About 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid (PubChem CID 10138652) has the molecular formula C23H19F3O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
PubChem CID10138652
Molecular FormulaC23H19F3O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C23H19F3O4S/c1-15-12-20(10-11-21(15)30-14-22(27)28)31-19-8-6-18(7-9-19)29-13-16-2-4-17(5-3-16)23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyNLUNUJACRBAKIH-UHFFFAOYSA-N
XLogP6.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid (CID 10138652) is 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid is Cc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid?
The InChIKey is NLUNUJACRBAKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4S/c1-15-12-20(10-11-21(15)30-14-22(27)28)31-19-8-6-18(7-9-19)29-13-16-2-4-17(5-3-16)23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid has a molecular weight of 448.46 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10138652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).