2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one

C19H16F2O4S — CID 10110188

IUPAC2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one
SMILESCCC1OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H16F2O4S/c1-3-15-17(12-7-8-16(14(21)10-12)26(2,23)24)18(19(22)25-15)11-5-4-6-13(20)9-11/h4-10,15H,3H2,1-2H3
InChIKeyNOAFUYZXGUBBFF-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.61
Rot. Bonds4

About 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one

2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one (PubChem CID 10110188) has the molecular formula C19H16F2O4S and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one
PubChem CID10110188
Molecular FormulaC19H16F2O4S
Molecular Weight378.40 g/mol
Exact Mass378.07
IUPAC Name2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one
SMILESCCC1OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H16F2O4S/c1-3-15-17(12-7-8-16(14(21)10-12)26(2,23)24)18(19(22)25-15)11-5-4-6-13(20)9-11/h4-10,15H,3H2,1-2H3
InChIKeyNOAFUYZXGUBBFF-UHFFFAOYSA-N
XLogP3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.61
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-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one?
The IUPAC name of 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one (CID 10110188) is 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one.
What is the SMILES notation for 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one?
The canonical SMILES for 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one is CCC1OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one?
The InChIKey is NOAFUYZXGUBBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O4S/c1-3-15-17(12-7-8-16(14(21)10-12)26(2,23)24)18(19(22)25-15)11-5-4-6-13(20)9-11/h4-10,15H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one?
2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one has a molecular weight of 378.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one is sourced from PubChem (CID 10110188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).