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

C17H14O4S — CID 5090

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IUPAC3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyRZJQGNCSTQAWON-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.56
Rot. Bonds3

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

3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one (PubChem CID 5090) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
PubChem CID5090
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyRZJQGNCSTQAWON-UHFFFAOYSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.56
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

5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
5-Hydroxyrofecoxib
CID 9973893
1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
4-[4-(4-Fluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]benzene-1-sulfonamide
CID 15524017

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one (CID 5090) is 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one?
The InChIKey is RZJQGNCSTQAWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one?
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one has a molecular weight of 314.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one is sourced from PubChem (CID 5090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).