3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C16H11F3N2O4S — CID 164579563

IUPAC3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccccc1Oc1ccc(-c2ncon2)cc1C(F)(F)F
InChIInChI=1S/C16H11F3N2O4S/c1-26(22,23)14-5-3-2-4-13(14)25-12-7-6-10(15-20-9-24-21-15)8-11(12)16(17,18)19/h2-9H,1H3
InChIKeyDTIKQWURYUOUST-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.95
Rot. Bonds4

About 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 164579563) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID164579563
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccccc1Oc1ccc(-c2ncon2)cc1C(F)(F)F
InChIInChI=1S/C16H11F3N2O4S/c1-26(22,23)14-5-3-2-4-13(14)25-12-7-6-10(15-20-9-24-21-15)8-11(12)16(17,18)19/h2-9H,1H3
InChIKeyDTIKQWURYUOUST-UHFFFAOYSA-N
XLogP3.95
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 54772290
1-(2-fluorophenoxy)-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 173140942
3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazole
CID 91422984
5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane
CID 166133260
[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
CID 139683412
4-fluoro-N-(2-hydroxyethyl)benzamide;3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145159431
6-(2-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 125498323
3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134228404
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
4-(2-chlorophenoxy)-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 173140895
4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid
CID 63320136
5-methyl-2-(2-methylsulfonylphenoxy)benzoic acid
CID 61396262

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 164579563) is 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CS(=O)(=O)c1ccccc1Oc1ccc(-c2ncon2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is DTIKQWURYUOUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-26(22,23)14-5-3-2-4-13(14)25-12-7-6-10(15-20-9-24-21-15)8-11(12)16(17,18)19/h2-9H,1H3.
What are the key properties of 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 384.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylsulfonylphenoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 164579563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).