4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one

C14H15BrO4S — CID 70002060

IUPAC4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(Br)C1=O
InChIInChI=1S/C14H15BrO4S/c1-4-14(2)13(16)11(15)12(19-14)9-5-7-10(8-6-9)20(3,17)18/h5-8H,4H2,1-3H3
InChIKeyOIGWICGJHVLKTP-UHFFFAOYSA-N
MW359.24 g/mol
LogP2.92
Rot. Bonds3

About 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one

4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 70002060) has the molecular formula C14H15BrO4S and a molecular weight of 359.24 g/mol. Its IUPAC name is 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID70002060
Molecular FormulaC14H15BrO4S
Molecular Weight359.24 g/mol
Exact Mass357.99
IUPAC Name4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(Br)C1=O
InChIInChI=1S/C14H15BrO4S/c1-4-14(2)13(16)11(15)12(19-14)9-5-7-10(8-6-9)20(3,17)18/h5-8H,4H2,1-3H3
InChIKeyOIGWICGJHVLKTP-UHFFFAOYSA-N
XLogP2.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 70002060) is 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(Br)C1=O.
What is the InChIKey of 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is OIGWICGJHVLKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4S/c1-4-14(2)13(16)11(15)12(19-14)9-5-7-10(8-6-9)20(3,17)18/h5-8H,4H2,1-3H3.
What are the key properties of 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 359.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 70002060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).