3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one

C17H13FO4S — CID 10131644

IUPAC3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one
SMILESO=C1OCC(c2ccc(S(=O)(=O)CF)cc2)=C1c1ccccc1
InChIInChI=1S/C17H13FO4S/c18-11-23(20,21)14-8-6-12(7-9-14)15-10-22-17(19)16(15)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyBLOMLAFWTLWFLB-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.85
Rot. Bonds4

About 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one

3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one (PubChem CID 10131644) has the molecular formula C17H13FO4S and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one
PubChem CID10131644
Molecular FormulaC17H13FO4S
Molecular Weight332.35 g/mol
Exact Mass332.05
IUPAC Name3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one
SMILESO=C1OCC(c2ccc(S(=O)(=O)CF)cc2)=C1c1ccccc1
InChIInChI=1S/C17H13FO4S/c18-11-23(20,21)14-8-6-12(7-9-14)15-10-22-17(19)16(15)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyBLOMLAFWTLWFLB-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.85
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 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one?
The IUPAC name of 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one (CID 10131644) is 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one.
What is the SMILES notation for 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one?
The canonical SMILES for 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one is O=C1OCC(c2ccc(S(=O)(=O)CF)cc2)=C1c1ccccc1.
What is the InChIKey of 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one?
The InChIKey is BLOMLAFWTLWFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO4S/c18-11-23(20,21)14-8-6-12(7-9-14)15-10-22-17(19)16(15)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one?
3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one has a molecular weight of 332.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluoromethylsulfonyl)phenyl]-4-phenyl-2H-furan-5-one is sourced from PubChem (CID 10131644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).