(4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one

C10H13FO3S — CID 155228051

IUPAC(4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one
SMILESC=CC(=O)/C(C)=C(F)/C(=C\C)S(C)(=O)=O
InChIInChI=1S/C10H13FO3S/c1-5-8(12)7(3)10(11)9(6-2)15(4,13)14/h5-6H,1H2,2-4H3/b9-6+,10-7-
InChIKeyJKIOBLIRKNJPHK-FPXDHTHPSA-N
MW232.28 g/mol
LogP1.93
Rot. Bonds4

About (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one

(4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one (PubChem CID 155228051) has the molecular formula C10H13FO3S and a molecular weight of 232.28 g/mol. Its IUPAC name is (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one
PubChem CID155228051
Molecular FormulaC10H13FO3S
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Name(4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one
SMILESC=CC(=O)/C(C)=C(F)/C(=C\C)S(C)(=O)=O
InChIInChI=1S/C10H13FO3S/c1-5-8(12)7(3)10(11)9(6-2)15(4,13)14/h5-6H,1H2,2-4H3/b9-6+,10-7-
InChIKeyJKIOBLIRKNJPHK-FPXDHTHPSA-N
XLogP1.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-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 (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one?
The IUPAC name of (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one (CID 155228051) is (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one.
What is the SMILES notation for (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one?
The canonical SMILES for (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one is C=CC(=O)/C(C)=C(F)/C(=C\C)S(C)(=O)=O.
What is the InChIKey of (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one?
The InChIKey is JKIOBLIRKNJPHK-FPXDHTHPSA-N. The full InChI is InChI=1S/C10H13FO3S/c1-5-8(12)7(3)10(11)9(6-2)15(4,13)14/h5-6H,1H2,2-4H3/b9-6+,10-7-.
What are the key properties of (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one?
(4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one is sourced from PubChem (CID 155228051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).