2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C19H19F3O5S2 — CID 118432417

IUPAC2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCS(=O)(=O)c1ccc(C2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1
InChIInChI=1S/C19H19F3O5S2/c1-28(23,24)15-7-5-13(6-8-15)18-12-17(9-10-27-18)29(25,26)16-4-2-3-14(11-16)19(20,21)22/h2-8,11,17-18H,9-10,12H2,1H3
InChIKeyXPBLDDJLURIDPW-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432417) has the molecular formula C19H19F3O5S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432417
Molecular FormulaC19H19F3O5S2
Molecular Weight448.48 g/mol
Exact Mass448.06
IUPAC Name2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCS(=O)(=O)c1ccc(C2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1
InChIInChI=1S/C19H19F3O5S2/c1-28(23,24)15-7-5-13(6-8-15)18-12-17(9-10-27-18)29(25,26)16-4-2-3-14(11-16)19(20,21)22/h2-8,11,17-18H,9-10,12H2,1H3
InChIKeyXPBLDDJLURIDPW-UHFFFAOYSA-N
XLogP3.80
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432417) is 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CS(=O)(=O)c1ccc(C2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is XPBLDDJLURIDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O5S2/c1-28(23,24)15-7-5-13(6-8-15)18-12-17(9-10-27-18)29(25,26)16-4-2-3-14(11-16)19(20,21)22/h2-8,11,17-18H,9-10,12H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 448.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).