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

C20H20F4O5S2 — CID 118456587

IUPAC2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCS(=O)(=O)c1ccc(CC2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1F
InChIInChI=1S/C20H20F4O5S2/c1-30(25,26)19-6-5-13(10-18(19)21)9-15-12-17(7-8-29-15)31(27,28)16-4-2-3-14(11-16)20(22,23)24/h2-6,10-11,15,17H,7-9,12H2,1H3
InChIKeyNMRGLVBIVZBIAR-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.81
Rot. Bonds5

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

2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118456587) has the molecular formula C20H20F4O5S2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118456587
Molecular FormulaC20H20F4O5S2
Molecular Weight480.50 g/mol
Exact Mass480.07
IUPAC Name2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCS(=O)(=O)c1ccc(CC2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1F
InChIInChI=1S/C20H20F4O5S2/c1-30(25,26)19-6-5-13(10-18(19)21)9-15-12-17(7-8-29-15)31(27,28)16-4-2-3-14(11-16)20(22,23)24/h2-6,10-11,15,17H,7-9,12H2,1H3
InChIKeyNMRGLVBIVZBIAR-UHFFFAOYSA-N
XLogP3.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118456587) is 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CS(=O)(=O)c1ccc(CC2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is NMRGLVBIVZBIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O5S2/c1-30(25,26)19-6-5-13(10-18(19)21)9-15-12-17(7-8-29-15)31(27,28)16-4-2-3-14(11-16)20(22,23)24/h2-6,10-11,15,17H,7-9,12H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 480.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118456587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).