3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one

C20H15F5O5S — CID 11048842

IUPAC3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one
SMILESCC1(CC(F)(F)F)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H15F5O5S/c1-19(10-20(23,24)25)16(11-3-6-13(7-4-11)31(2,27)28)17(18(26)30-19)29-12-5-8-14(21)15(22)9-12/h3-9H,10H2,1-2H3
InChIKeyLHPVVAWHVOREIY-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.43
Rot. Bonds5

About 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one

3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one (PubChem CID 11048842) has the molecular formula C20H15F5O5S and a molecular weight of 462.39 g/mol. Its IUPAC name is 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one.

Molecular Properties

Compound Name3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one
PubChem CID11048842
Molecular FormulaC20H15F5O5S
Molecular Weight462.39 g/mol
Exact Mass462.06
IUPAC Name3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one
SMILESCC1(CC(F)(F)F)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H15F5O5S/c1-19(10-20(23,24)25)16(11-3-6-13(7-4-11)31(2,27)28)17(18(26)30-19)29-12-5-8-14(21)15(22)9-12/h3-9H,10H2,1-2H3
InChIKeyLHPVVAWHVOREIY-UHFFFAOYSA-N
XLogP4.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one?
The IUPAC name of 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one (CID 11048842) is 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one.
What is the SMILES notation for 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one?
The canonical SMILES for 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one is CC1(CC(F)(F)F)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one?
The InChIKey is LHPVVAWHVOREIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O5S/c1-19(10-20(23,24)25)16(11-3-6-13(7-4-11)31(2,27)28)17(18(26)30-19)29-12-5-8-14(21)15(22)9-12/h3-9H,10H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one?
3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one has a molecular weight of 462.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenoxy)-5-methyl-4-(4-methylsulfonylphenyl)-5-(2,2,2-trifluoroethyl)furan-2-one is sourced from PubChem (CID 11048842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).