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

C18H16O5S — CID 22148997

IUPAC4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIInChI=1S/C18H16O5S/c1-22-14-7-3-13(4-8-14)17-16(11-23-18(17)19)12-5-9-15(10-6-12)24(2,20)21/h3-10H,11H2,1-2H3
InChIKeyWCNUKLPROMYSTR-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.57
Rot. Bonds4

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

4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 22148997) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID22148997
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIInChI=1S/C18H16O5S/c1-22-14-7-3-13(4-8-14)17-16(11-23-18(17)19)12-5-9-15(10-6-12)24(2,20)21/h3-10H,11H2,1-2H3
InChIKeyWCNUKLPROMYSTR-UHFFFAOYSA-N
XLogP2.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (CID 22148997) is 4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is WCNUKLPROMYSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-22-14-7-3-13(4-8-14)17-16(11-23-18(17)19)12-5-9-15(10-6-12)24(2,20)21/h3-10H,11H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 344.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 22148997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).