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

C18H16ClF3O3S — CID 118432385

IUPAC2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClF3O3S/c19-14-6-4-12(5-7-14)17-11-16(8-9-25-17)26(23,24)15-3-1-2-13(10-15)18(20,21)22/h1-7,10,16-17H,8-9,11H2
InChIKeyAQXHJAHTCXLXMJ-UHFFFAOYSA-N
MW404.84 g/mol
LogP5.05
Rot. Bonds3

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

2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432385) has the molecular formula C18H16ClF3O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432385
Molecular FormulaC18H16ClF3O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Name2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClF3O3S/c19-14-6-4-12(5-7-14)17-11-16(8-9-25-17)26(23,24)15-3-1-2-13(10-15)18(20,21)22/h1-7,10,16-17H,8-9,11H2
InChIKeyAQXHJAHTCXLXMJ-UHFFFAOYSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.05
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-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432385) is 2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is AQXHJAHTCXLXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O3S/c19-14-6-4-12(5-7-14)17-11-16(8-9-25-17)26(23,24)15-3-1-2-13(10-15)18(20,21)22/h1-7,10,16-17H,8-9,11H2.
What are the key properties of 2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 404.84 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).