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

C20H21F3O4S — CID 118456541

IUPAC2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCOC(c1ccccc1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H21F3O4S/c1-26-19(14-6-3-2-4-7-14)18-13-17(10-11-27-18)28(24,25)16-9-5-8-15(12-16)20(21,22)23/h2-9,12,17-19H,10-11,13H2,1H3
InChIKeyMHQLSILHMLBFQZ-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.41
Rot. Bonds5

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

2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118456541) has the molecular formula C20H21F3O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118456541
Molecular FormulaC20H21F3O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCOC(c1ccccc1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H21F3O4S/c1-26-19(14-6-3-2-4-7-14)18-13-17(10-11-27-18)28(24,25)16-9-5-8-15(12-16)20(21,22)23/h2-9,12,17-19H,10-11,13H2,1H3
InChIKeyMHQLSILHMLBFQZ-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US9771320, Example 49
CID 118220789
4-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane
CID 118219068
US9771320, Example 50
CID 118220747
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888
2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
CID 11124519
[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013
(2R,3S)-2-Phenyl-3-((4-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 85090297
(2R,3S)-2-(2-Fluorophenyl)-3-(phenylthio)tetrahydro-2H-pyran
CID 85090299
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118456541) is 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is COC(c1ccccc1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is MHQLSILHMLBFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4S/c1-26-19(14-6-3-2-4-7-14)18-13-17(10-11-27-18)28(24,25)16-9-5-8-15(12-16)20(21,22)23/h2-9,12,17-19H,10-11,13H2,1H3.
What are the key properties of 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 414.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118456541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).