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

C22H25F3O4S — CID 118434349

IUPAC4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COCc2ccccc2)C1
InChIInChI=1S/C22H25F3O4S/c1-2-21(30(26,27)20-10-6-9-18(13-20)22(23,24)25)11-12-29-19(14-21)16-28-15-17-7-4-3-5-8-17/h3-10,13,19H,2,11-12,14-16H2,1H3
InChIKeyIRZNQGKPGNTXOS-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.02
Rot. Bonds7

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

4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118434349) has the molecular formula C22H25F3O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118434349
Molecular FormulaC22H25F3O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COCc2ccccc2)C1
InChIInChI=1S/C22H25F3O4S/c1-2-21(30(26,27)20-10-6-9-18(13-20)22(23,24)25)11-12-29-19(14-21)16-28-15-17-7-4-3-5-8-17/h3-10,13,19H,2,11-12,14-16H2,1H3
InChIKeyIRZNQGKPGNTXOS-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118434349) is 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COCc2ccccc2)C1.
What is the InChIKey of 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is IRZNQGKPGNTXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S/c1-2-21(30(26,27)20-10-6-9-18(13-20)22(23,24)25)11-12-29-19(14-21)16-28-15-17-7-4-3-5-8-17/h3-10,13,19H,2,11-12,14-16H2,1H3.
What are the key properties of 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 442.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(phenylmethoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118434349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).