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

C17H12ClFO4S — CID 18400251

IUPAC4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3F)C(=O)OC2)cc1
InChIInChI=1S/C17H12ClFO4S/c1-24(21,22)12-5-2-10(3-6-12)14-9-23-17(20)16(14)13-7-4-11(18)8-15(13)19/h2-8H,9H2,1H3
InChIKeyCDPWDFXNZHNECF-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.35
Rot. Bonds3

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

4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 18400251) has the molecular formula C17H12ClFO4S and a molecular weight of 366.80 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID18400251
Molecular FormulaC17H12ClFO4S
Molecular Weight366.80 g/mol
Exact Mass366.01
IUPAC Name4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3F)C(=O)OC2)cc1
InChIInChI=1S/C17H12ClFO4S/c1-24(21,22)12-5-2-10(3-6-12)14-9-23-17(20)16(14)13-7-4-11(18)8-15(13)19/h2-8H,9H2,1H3
InChIKeyCDPWDFXNZHNECF-UHFFFAOYSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.35
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-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (CID 18400251) is 4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3F)C(=O)OC2)cc1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is CDPWDFXNZHNECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFO4S/c1-24(21,22)12-5-2-10(3-6-12)14-9-23-17(20)16(14)13-7-4-11(18)8-15(13)19/h2-8H,9H2,1H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 366.80 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 18400251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).