3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C20H16F4O5S — CID 15461529

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccc(C(F)(F)F)cc2F)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H16F4O5S/c1-19(2)16(11-4-7-13(8-5-11)30(3,26)27)17(18(25)29-19)28-15-9-6-12(10-14(15)21)20(22,23)24/h4-10H,1-3H3
InChIKeyUCYCRVGKYSXWTL-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.37
Rot. Bonds4

About 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 15461529) has the molecular formula C20H16F4O5S and a molecular weight of 444.40 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID15461529
Molecular FormulaC20H16F4O5S
Molecular Weight444.40 g/mol
Exact Mass444.07
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccc(C(F)(F)F)cc2F)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H16F4O5S/c1-19(2)16(11-4-7-13(8-5-11)30(3,26)27)17(18(25)29-19)28-15-9-6-12(10-14(15)21)20(22,23)24/h4-10H,1-3H3
InChIKeyUCYCRVGKYSXWTL-UHFFFAOYSA-N
XLogP4.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 15461529) is 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Oc2ccc(C(F)(F)F)cc2F)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is UCYCRVGKYSXWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4O5S/c1-19(2)16(11-4-7-13(8-5-11)30(3,26)27)17(18(25)29-19)28-15-9-6-12(10-14(15)21)20(22,23)24/h4-10H,1-3H3.
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 444.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 15461529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).