1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene

C20H15F3O4S — CID 18996450

IUPAC1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C20H15F3O4S/c1-28(24,25)19-10-8-15(9-11-19)26-17-6-3-7-18(13-17)27-16-5-2-4-14(12-16)20(21,22)23/h2-13H,1H3
InChIKeyLDJGBQNSQUFFEY-UHFFFAOYSA-N
MW408.40 g/mol
LogP5.69
Rot. Bonds5

About 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene

1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene (PubChem CID 18996450) has the molecular formula C20H15F3O4S and a molecular weight of 408.40 g/mol. Its IUPAC name is 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene
PubChem CID18996450
Molecular FormulaC20H15F3O4S
Molecular Weight408.40 g/mol
Exact Mass408.06
IUPAC Name1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C20H15F3O4S/c1-28(24,25)19-10-8-15(9-11-19)26-17-6-3-7-18(13-17)27-16-5-2-4-14(12-16)20(21,22)23/h2-13H,1H3
InChIKeyLDJGBQNSQUFFEY-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene (CID 18996450) is 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene is CS(=O)(=O)c1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene?
The InChIKey is LDJGBQNSQUFFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O4S/c1-28(24,25)19-10-8-15(9-11-19)26-17-6-3-7-18(13-17)27-16-5-2-4-14(12-16)20(21,22)23/h2-13H,1H3.
What are the key properties of 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene?
1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene has a molecular weight of 408.40 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylsulfonylphenoxy)phenoxy]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 18996450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).