2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one

C21H19F3O4S — CID 11339258

IUPAC2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H19F3O4S/c1-4-20(2)19(25)17(14-6-5-7-15(12-14)21(22,23)24)18(28-20)13-8-10-16(11-9-13)29(3,26)27/h5-12H,4H2,1-3H3
InChIKeyWGQCJFCBEWDYFX-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.75
Rot. Bonds4

About 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one

2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one (PubChem CID 11339258) has the molecular formula C21H19F3O4S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one.

Molecular Properties

Compound Name2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
PubChem CID11339258
Molecular FormulaC21H19F3O4S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC Name2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H19F3O4S/c1-4-20(2)19(25)17(14-6-5-7-15(12-14)21(22,23)24)18(28-20)13-8-10-16(11-9-13)29(3,26)27/h5-12H,4H2,1-3H3
InChIKeyWGQCJFCBEWDYFX-UHFFFAOYSA-N
XLogP4.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The IUPAC name of 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one (CID 11339258) is 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one.
What is the SMILES notation for 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The canonical SMILES for 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The InChIKey is WGQCJFCBEWDYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O4S/c1-4-20(2)19(25)17(14-6-5-7-15(12-14)21(22,23)24)18(28-20)13-8-10-16(11-9-13)29(3,26)27/h5-12H,4H2,1-3H3.
What are the key properties of 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one has a molecular weight of 424.44 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one is sourced from PubChem (CID 11339258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).