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

C20H20ClF3O4S — CID 118432424

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H20ClF3O4S/c1-19(29(25,26)18-4-2-3-14(11-18)20(22,23)24)9-10-27-17(12-19)13-28-16-7-5-15(21)6-8-16/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyQFTMEIGWGQLYHK-UHFFFAOYSA-N
MW448.89 g/mol
LogP5.15
Rot. Bonds5

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

2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432424) has the molecular formula C20H20ClF3O4S and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432424
Molecular FormulaC20H20ClF3O4S
Molecular Weight448.89 g/mol
Exact Mass448.07
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H20ClF3O4S/c1-19(29(25,26)18-4-2-3-14(11-18)20(22,23)24)9-10-27-17(12-19)13-28-16-7-5-15(21)6-8-16/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyQFTMEIGWGQLYHK-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432424) is 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(COc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is QFTMEIGWGQLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O4S/c1-19(29(25,26)18-4-2-3-14(11-18)20(22,23)24)9-10-27-17(12-19)13-28-16-7-5-15(21)6-8-16/h2-8,11,17H,9-10,12-13H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 448.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).