2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid

C23H19F3O3S — CID 10094335

IUPAC2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C23H19F3O3S/c1-15-11-20(9-10-21(15)29-13-22(27)28)30-14-16-3-2-4-18(12-16)17-5-7-19(8-6-17)23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyZTVVOMVXKYTLCV-UHFFFAOYSA-N
MW432.46 g/mol
LogP6.44
Rot. Bonds7

About 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10094335) has the molecular formula C23H19F3O3S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10094335
Molecular FormulaC23H19F3O3S
Molecular Weight432.46 g/mol
Exact Mass432.10
IUPAC Name2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C23H19F3O3S/c1-15-11-20(9-10-21(15)29-13-22(27)28)30-14-16-3-2-4-18(12-16)17-5-7-19(8-6-17)23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyZTVVOMVXKYTLCV-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid (CID 10094335) is 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is ZTVVOMVXKYTLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O3S/c1-15-11-20(9-10-21(15)29-13-22(27)28)30-14-16-3-2-4-18(12-16)17-5-7-19(8-6-17)23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 432.46 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10094335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).