2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid

C21H16Cl2O3S — CID 10136836

IUPAC2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(SCc2c(Cl)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H16Cl2O3S/c22-18-7-4-8-19(23)17(18)13-27-16-11-9-15(10-12-16)26-20(21(24)25)14-5-2-1-3-6-14/h1-12,20H,13H2,(H,24,25)
InChIKeyFVADSVGFGRIRIE-UHFFFAOYSA-N
MW419.33 g/mol
LogP6.49
Rot. Bonds7

About 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid

2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid (PubChem CID 10136836) has the molecular formula C21H16Cl2O3S and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid
PubChem CID10136836
Molecular FormulaC21H16Cl2O3S
Molecular Weight419.33 g/mol
Exact Mass418.02
IUPAC Name2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(SCc2c(Cl)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H16Cl2O3S/c22-18-7-4-8-19(23)17(18)13-27-16-11-9-15(10-12-16)26-20(21(24)25)14-5-2-1-3-6-14/h1-12,20H,13H2,(H,24,25)
InChIKeyFVADSVGFGRIRIE-UHFFFAOYSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid (CID 10136836) is 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(SCc2c(Cl)cccc2Cl)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid?
The InChIKey is FVADSVGFGRIRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O3S/c22-18-7-4-8-19(23)17(18)13-27-16-11-9-15(10-12-16)26-20(21(24)25)14-5-2-1-3-6-14/h1-12,20H,13H2,(H,24,25).
What are the key properties of 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid?
2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid has a molecular weight of 419.33 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dichlorophenyl)methylsulfanyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 10136836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).