4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one

C17H13ClO4S — CID 22148956

IUPAC4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)OC2)cc1
InChIInChI=1S/C17H13ClO4S/c1-23(20,21)14-8-4-11(5-9-14)15-10-22-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
InChIKeyUMOPFDUSQXRGEG-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.21
Rot. Bonds3

About 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one

4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 22148956) has the molecular formula C17H13ClO4S and a molecular weight of 348.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID22148956
Molecular FormulaC17H13ClO4S
Molecular Weight348.81 g/mol
Exact Mass348.02
IUPAC Name4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)OC2)cc1
InChIInChI=1S/C17H13ClO4S/c1-23(20,21)14-8-4-11(5-9-14)15-10-22-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
InChIKeyUMOPFDUSQXRGEG-UHFFFAOYSA-N
XLogP3.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.21
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 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (CID 22148956) is 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)OC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is UMOPFDUSQXRGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4S/c1-23(20,21)14-8-4-11(5-9-14)15-10-22-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 348.81 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 22148956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).