2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one

C22H24O4S — CID 11395005

IUPAC2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H24O4S/c1-5-22(6-2)21(23)19(16-9-7-15(3)8-10-16)20(26-22)17-11-13-18(14-12-17)27(4,24)25/h7-14H,5-6H2,1-4H3
InChIKeyFFPSIWZAIUYZRD-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.42
Rot. Bonds5

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

2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 11395005) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID11395005
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H24O4S/c1-5-22(6-2)21(23)19(16-9-7-15(3)8-10-16)20(26-22)17-11-13-18(14-12-17)27(4,24)25/h7-14H,5-6H2,1-4H3
InChIKeyFFPSIWZAIUYZRD-UHFFFAOYSA-N
XLogP4.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.42
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 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one (CID 11395005) is 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is FFPSIWZAIUYZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S/c1-5-22(6-2)21(23)19(16-9-7-15(3)8-10-16)20(26-22)17-11-13-18(14-12-17)27(4,24)25/h7-14H,5-6H2,1-4H3.
What are the key properties of 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one?
2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 384.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 11395005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).