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

C18H16O4S — CID 6426686

IUPAC4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIInChI=1S/C18H16O4S/c1-12-3-5-14(6-4-12)17-16(11-22-18(17)19)13-7-9-15(10-8-13)23(2,20)21/h3-10H,11H2,1-2H3
InChIKeyBLBVOPKWOIXAFD-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.87
Rot. Bonds3

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

4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 6426686) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID6426686
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIInChI=1S/C18H16O4S/c1-12-3-5-14(6-4-12)17-16(11-22-18(17)19)13-7-9-15(10-8-13)23(2,20)21/h3-10H,11H2,1-2H3
InChIKeyBLBVOPKWOIXAFD-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (CID 6426686) is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is BLBVOPKWOIXAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-12-3-5-14(6-4-12)17-16(11-22-18(17)19)13-7-9-15(10-8-13)23(2,20)21/h3-10H,11H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 328.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 6426686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).