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

C20H20F4O5S2 — CID 118456588

IUPAC2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(c2ccc(S(C)(=O)=O)c(F)c2)CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H20F4O5S2/c1-19(13-6-7-18(17(21)11-13)30(2,25)26)12-16(8-9-29-19)31(27,28)15-5-3-4-14(10-15)20(22,23)24/h3-7,10-11,16H,8-9,12H2,1-2H3
InChIKeyGQCWIOXRNODSDB-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.12
Rot. Bonds4

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

2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118456588) has the molecular formula C20H20F4O5S2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118456588
Molecular FormulaC20H20F4O5S2
Molecular Weight480.50 g/mol
Exact Mass480.07
IUPAC Name2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(c2ccc(S(C)(=O)=O)c(F)c2)CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H20F4O5S2/c1-19(13-6-7-18(17(21)11-13)30(2,25)26)12-16(8-9-29-19)31(27,28)15-5-3-4-14(10-15)20(22,23)24/h3-7,10-11,16H,8-9,12H2,1-2H3
InChIKeyGQCWIOXRNODSDB-UHFFFAOYSA-N
XLogP4.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.12
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)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118456588) is 2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1(c2ccc(S(C)(=O)=O)c(F)c2)CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is GQCWIOXRNODSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O5S2/c1-19(13-6-7-18(17(21)11-13)30(2,25)26)12-16(8-9-29-19)31(27,28)15-5-3-4-14(10-15)20(22,23)24/h3-7,10-11,16H,8-9,12H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 480.50 g/mol, XLogP of 4.12, 4 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)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118456588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).