5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one

C18H16O5S — CID 21472753

IUPAC5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
SMILESCC1(O)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H16O5S/c1-18(20)16(13-8-10-14(11-9-13)24(2,21)22)15(17(19)23-18)12-6-4-3-5-7-12/h3-11,20H,1-2H3
InChIKeyUESINUJQTYESFV-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.27
Rot. Bonds3

About 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one

5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one (PubChem CID 21472753) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one.

Molecular Properties

Compound Name5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
PubChem CID21472753
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
SMILESCC1(O)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H16O5S/c1-18(20)16(13-8-10-14(11-9-13)24(2,21)22)15(17(19)23-18)12-6-4-3-5-7-12/h3-11,20H,1-2H3
InChIKeyUESINUJQTYESFV-UHFFFAOYSA-N
XLogP2.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
5-Hydroxyrofecoxib
CID 9973893
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
3-(4-Chloro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 11740421
3-(4-Fluoro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472741

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The IUPAC name of 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one (CID 21472753) is 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one.
What is the SMILES notation for 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The canonical SMILES for 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one is CC1(O)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The InChIKey is UESINUJQTYESFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-18(20)16(13-8-10-14(11-9-13)24(2,21)22)15(17(19)23-18)12-6-4-3-5-7-12/h3-11,20H,1-2H3.
What are the key properties of 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one has a molecular weight of 344.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one is sourced from PubChem (CID 21472753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).