2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane

C20H20ClF3O3S — CID 118432405

IUPAC2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCc1ccc(C(F)(F)F)cc1S(=O)(=O)C1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H20ClF3O3S/c1-2-13-3-6-15(20(22,23)24)11-19(13)28(25,26)17-9-10-27-18(12-17)14-4-7-16(21)8-5-14/h3-8,11,17-18H,2,9-10,12H2,1H3
InChIKeyGJXSKTJGGGHDPG-UHFFFAOYSA-N
MW432.89 g/mol
LogP5.62
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane

2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432405) has the molecular formula C20H20ClF3O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432405
Molecular FormulaC20H20ClF3O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC Name2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCc1ccc(C(F)(F)F)cc1S(=O)(=O)C1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H20ClF3O3S/c1-2-13-3-6-15(20(22,23)24)11-19(13)28(25,26)17-9-10-27-18(12-17)14-4-7-16(21)8-5-14/h3-8,11,17-18H,2,9-10,12H2,1H3
InChIKeyGJXSKTJGGGHDPG-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432405) is 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane is CCc1ccc(C(F)(F)F)cc1S(=O)(=O)C1CCOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is GJXSKTJGGGHDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O3S/c1-2-13-3-6-15(20(22,23)24)11-19(13)28(25,26)17-9-10-27-18(12-17)14-4-7-16(21)8-5-14/h3-8,11,17-18H,2,9-10,12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane?
2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 432.89 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).