3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one

C18H15FO5S — CID 21472741

IUPAC3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(O)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H15FO5S/c1-18(21)16(12-5-9-14(10-6-12)25(2,22)23)15(17(20)24-18)11-3-7-13(19)8-4-11/h3-10,21H,1-2H3
InChIKeyYHNIVIBBBLJCNF-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.41
Rot. Bonds3

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

3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 21472741) has the molecular formula C18H15FO5S and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID21472741
Molecular FormulaC18H15FO5S
Molecular Weight362.38 g/mol
Exact Mass362.06
IUPAC Name3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(O)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H15FO5S/c1-18(21)16(12-5-9-14(10-6-12)25(2,22)23)15(17(20)24-18)11-3-7-13(19)8-4-11/h3-10,21H,1-2H3
InChIKeyYHNIVIBBBLJCNF-UHFFFAOYSA-N
XLogP2.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.41
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 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 21472741) is 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(O)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is YHNIVIBBBLJCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO5S/c1-18(21)16(12-5-9-14(10-6-12)25(2,22)23)15(17(20)24-18)11-3-7-13(19)8-4-11/h3-10,21H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 362.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 21472741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).