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

C18H16O5S — CID 56680050

IUPAC4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)C(=O)OC2)cc1
InChIInChI=1S/C18H16O5S/c1-24(21,22)15-8-6-13(7-9-15)16-11-23-18(20)17(16)14-4-2-12(10-19)3-5-14/h2-9,19H,10-11H2,1H3
InChIKeyIPUXISVPZLIZNP-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.05
Rot. Bonds4

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

4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 56680050) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID56680050
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)C(=O)OC2)cc1
InChIInChI=1S/C18H16O5S/c1-24(21,22)15-8-6-13(7-9-15)16-11-23-18(20)17(16)14-4-2-12(10-19)3-5-14/h2-9,19H,10-11H2,1H3
InChIKeyIPUXISVPZLIZNP-UHFFFAOYSA-N
XLogP2.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one (CID 56680050) is 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one is CS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)C(=O)OC2)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is IPUXISVPZLIZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-24(21,22)15-8-6-13(7-9-15)16-11-23-18(20)17(16)14-4-2-12(10-19)3-5-14/h2-9,19H,10-11H2,1H3.
What are the key properties of 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 344.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 56680050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).