2-fluoro-4-methylsulfonylhexa-1,3,5-triene

C7H9FO2S — CID 90957673

IUPAC2-fluoro-4-methylsulfonylhexa-1,3,5-triene
SMILESC=CC(=CC(=C)F)S(C)(=O)=O
InChIInChI=1S/C7H9FO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-2H2,3H3
InChIKeyNKSBDOKJODECNH-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.58
Rot. Bonds3

About 2-fluoro-4-methylsulfonylhexa-1,3,5-triene

2-fluoro-4-methylsulfonylhexa-1,3,5-triene (PubChem CID 90957673) has the molecular formula C7H9FO2S and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-fluoro-4-methylsulfonylhexa-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-4-methylsulfonylhexa-1,3,5-triene
PubChem CID90957673
Molecular FormulaC7H9FO2S
Molecular Weight176.21 g/mol
Exact Mass176.03
IUPAC Name2-fluoro-4-methylsulfonylhexa-1,3,5-triene
SMILESC=CC(=CC(=C)F)S(C)(=O)=O
InChIInChI=1S/C7H9FO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-2H2,3H3
InChIKeyNKSBDOKJODECNH-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methylsulfonylhexa-1,3,5-triene 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 2-fluoro-4-methylsulfonylhexa-1,3,5-triene?
The IUPAC name of 2-fluoro-4-methylsulfonylhexa-1,3,5-triene (CID 90957673) is 2-fluoro-4-methylsulfonylhexa-1,3,5-triene.
What is the SMILES notation for 2-fluoro-4-methylsulfonylhexa-1,3,5-triene?
The canonical SMILES for 2-fluoro-4-methylsulfonylhexa-1,3,5-triene is C=CC(=CC(=C)F)S(C)(=O)=O.
What is the InChIKey of 2-fluoro-4-methylsulfonylhexa-1,3,5-triene?
The InChIKey is NKSBDOKJODECNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-2H2,3H3.
What are the key properties of 2-fluoro-4-methylsulfonylhexa-1,3,5-triene?
2-fluoro-4-methylsulfonylhexa-1,3,5-triene has a molecular weight of 176.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylsulfonylhexa-1,3,5-triene is sourced from PubChem (CID 90957673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).