2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane

C13H15F3O5S — CID 166266733

IUPAC2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane
SMILESO=S(=O)(c1ccc(OCCC2COCCO2)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O5S/c14-13(15,16)22(17,18)12-3-1-10(2-4-12)20-6-5-11-9-19-7-8-21-11/h1-4,11H,5-9H2
InChIKeyHOFJSEBTWIKWLY-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.16
Rot. Bonds5

About 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane

2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane (PubChem CID 166266733) has the molecular formula C13H15F3O5S and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane
PubChem CID166266733
Molecular FormulaC13H15F3O5S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC Name2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane
SMILESO=S(=O)(c1ccc(OCCC2COCCO2)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O5S/c14-13(15,16)22(17,18)12-3-1-10(2-4-12)20-6-5-11-9-19-7-8-21-11/h1-4,11H,5-9H2
InChIKeyHOFJSEBTWIKWLY-UHFFFAOYSA-N
XLogP2.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate
CID 169157452
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid
CID 68988926
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
3-[6-[2-(1,4-dioxan-2-yl)ethoxy]naphthalen-2-yl]-N-methylbenzamide
CID 175643969
N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine
CID 138807106
2-(4-methoxyphenyl)sulfonyl-2-[[4-(2-morpholin-2-ylethoxy)phenyl]methyl]butanoic acid
CID 70166882
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
CID 62371607
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane?
The IUPAC name of 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane (CID 166266733) is 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane.
What is the SMILES notation for 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane?
The canonical SMILES for 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane is O=S(=O)(c1ccc(OCCC2COCCO2)cc1)C(F)(F)F.
What is the InChIKey of 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane?
The InChIKey is HOFJSEBTWIKWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5S/c14-13(15,16)22(17,18)12-3-1-10(2-4-12)20-6-5-11-9-19-7-8-21-11/h1-4,11H,5-9H2.
What are the key properties of 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane?
2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane has a molecular weight of 340.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane is sourced from PubChem (CID 166266733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).