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

C18H14F2O4S — CID 10155660

IUPAC3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one
SMILESCC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H14F2O4S/c1-10-16(12-5-8-15(14(20)9-12)25(2,22)23)17(18(21)24-10)11-3-6-13(19)7-4-11/h3-10H,1-2H3
InChIKeyKXYIWSKCRLVQSE-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.22
Rot. Bonds3

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

3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one (PubChem CID 10155660) has the molecular formula C18H14F2O4S and a molecular weight of 364.37 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one
PubChem CID10155660
Molecular FormulaC18H14F2O4S
Molecular Weight364.37 g/mol
Exact Mass364.06
IUPAC Name3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one
SMILESCC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H14F2O4S/c1-10-16(12-5-8-15(14(20)9-12)25(2,22)23)17(18(21)24-10)11-3-6-13(19)7-4-11/h3-10H,1-2H3
InChIKeyKXYIWSKCRLVQSE-UHFFFAOYSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 5090
CID 5090
CID 9906892
CID 9906892
CID 127923
CID 127923
CID 9973893
CID 9973893
CID 6426686
CID 6426686
CID 9864551
CID 9864551
CID 9923656
CID 9923656
CID 10108931
CID 10108931
CID 10156006
CID 10156006
CID 10199429
CID 10199429
CID 10830394
CID 10830394
CID 15524017
CID 15524017

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one (CID 10155660) is 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one is CC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one?
The InChIKey is KXYIWSKCRLVQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O4S/c1-10-16(12-5-8-15(14(20)9-12)25(2,22)23)17(18(21)24-10)11-3-6-13(19)7-4-11/h3-10H,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one?
3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one has a molecular weight of 364.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10155660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).