4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

C20H19FO5S — CID 18385849

IUPAC4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1F
InChIInChI=1S/C20H19FO5S/c1-20(2)19(22)17(13-7-10-16(25-3)15(21)11-13)18(26-20)12-5-8-14(9-6-12)27(4,23)24/h5-11H,1-4H3
InChIKeyKKCJWBLUJHRPGB-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.48
Rot. Bonds4

About 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385849) has the molecular formula C20H19FO5S and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385849
Molecular FormulaC20H19FO5S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1F
InChIInChI=1S/C20H19FO5S/c1-20(2)19(22)17(13-7-10-16(25-3)15(21)11-13)18(26-20)12-5-8-14(9-6-12)27(4,23)24/h5-11H,1-4H3
InChIKeyKKCJWBLUJHRPGB-UHFFFAOYSA-N
XLogP3.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385849) is 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is KKCJWBLUJHRPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO5S/c1-20(2)19(22)17(13-7-10-16(25-3)15(21)11-13)18(26-20)12-5-8-14(9-6-12)27(4,23)24/h5-11H,1-4H3.
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 390.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).