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

C20H17F3O5S — CID 10224301

IUPAC5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one
SMILESCC1(C)OC(=O)C(Oc2cccc(C(F)(F)F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H17F3O5S/c1-19(2)16(12-7-9-15(10-8-12)29(3,25)26)17(18(24)28-19)27-14-6-4-5-13(11-14)20(21,22)23/h4-11H,1-3H3
InChIKeyLBYDTRSVVZEZLH-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.23
Rot. Bonds4

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

5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one (PubChem CID 10224301) has the molecular formula C20H17F3O5S and a molecular weight of 426.41 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one
PubChem CID10224301
Molecular FormulaC20H17F3O5S
Molecular Weight426.41 g/mol
Exact Mass426.07
IUPAC Name5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one
SMILESCC1(C)OC(=O)C(Oc2cccc(C(F)(F)F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H17F3O5S/c1-19(2)16(12-7-9-15(10-8-12)29(3,25)26)17(18(24)28-19)27-14-6-4-5-13(11-14)20(21,22)23/h4-11H,1-3H3
InChIKeyLBYDTRSVVZEZLH-UHFFFAOYSA-N
XLogP4.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one?
The IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one (CID 10224301) is 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one?
The canonical SMILES for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one is CC1(C)OC(=O)C(Oc2cccc(C(F)(F)F)c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one?
The InChIKey is LBYDTRSVVZEZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O5S/c1-19(2)16(12-7-9-15(10-8-12)29(3,25)26)17(18(24)28-19)27-14-6-4-5-13(11-14)20(21,22)23/h4-11H,1-3H3.
What are the key properties of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one?
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one has a molecular weight of 426.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenoxy]furan-2-one is sourced from PubChem (CID 10224301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).