4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C22H25F3O4S — CID 118456550

IUPAC4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(OC)c2ccccc2)C1
InChIInChI=1S/C22H25F3O4S/c1-3-21(30(26,27)18-11-7-10-17(14-18)22(23,24)25)12-13-29-19(15-21)20(28-2)16-8-5-4-6-9-16/h4-11,14,19-20H,3,12-13,15H2,1-2H3
InChIKeyADPUXCADHQNNES-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.19
Rot. Bonds6

About 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118456550) has the molecular formula C22H25F3O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118456550
Molecular FormulaC22H25F3O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(OC)c2ccccc2)C1
InChIInChI=1S/C22H25F3O4S/c1-3-21(30(26,27)18-11-7-10-17(14-18)22(23,24)25)12-13-29-19(15-21)20(28-2)16-8-5-4-6-9-16/h4-11,14,19-20H,3,12-13,15H2,1-2H3
InChIKeyADPUXCADHQNNES-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118456550) is 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(OC)c2ccccc2)C1.
What is the InChIKey of 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is ADPUXCADHQNNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S/c1-3-21(30(26,27)18-11-7-10-17(14-18)22(23,24)25)12-13-29-19(15-21)20(28-2)16-8-5-4-6-9-16/h4-11,14,19-20H,3,12-13,15H2,1-2H3.
What are the key properties of 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 442.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118456550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).