1-(fluoromethylsulfonyl)-3-methylbut-2-ene

C6H11FO2S — CID 20558572

IUPAC1-(fluoromethylsulfonyl)-3-methylbut-2-ene
SMILESCC(C)=CCS(=O)(=O)CF
InChIInChI=1S/C6H11FO2S/c1-6(2)3-4-10(8,9)5-7/h3H,4-5H2,1-2H3
InChIKeyOZNLGXYMSDPPCO-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.29
Rot. Bonds3

About 1-(fluoromethylsulfonyl)-3-methylbut-2-ene

1-(fluoromethylsulfonyl)-3-methylbut-2-ene (PubChem CID 20558572) has the molecular formula C6H11FO2S and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(fluoromethylsulfonyl)-3-methylbut-2-ene.

Molecular Properties

Compound Name1-(fluoromethylsulfonyl)-3-methylbut-2-ene
PubChem CID20558572
Molecular FormulaC6H11FO2S
Molecular Weight166.22 g/mol
Exact Mass166.05
IUPAC Name1-(fluoromethylsulfonyl)-3-methylbut-2-ene
SMILESCC(C)=CCS(=O)(=O)CF
InChIInChI=1S/C6H11FO2S/c1-6(2)3-4-10(8,9)5-7/h3H,4-5H2,1-2H3
InChIKeyOZNLGXYMSDPPCO-UHFFFAOYSA-N
XLogP1.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(fluoromethylsulfonyl)-3-methylbut-2-ene 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 1-(fluoromethylsulfonyl)-3-methylbut-2-ene?
The IUPAC name of 1-(fluoromethylsulfonyl)-3-methylbut-2-ene (CID 20558572) is 1-(fluoromethylsulfonyl)-3-methylbut-2-ene.
What is the SMILES notation for 1-(fluoromethylsulfonyl)-3-methylbut-2-ene?
The canonical SMILES for 1-(fluoromethylsulfonyl)-3-methylbut-2-ene is CC(C)=CCS(=O)(=O)CF.
What is the InChIKey of 1-(fluoromethylsulfonyl)-3-methylbut-2-ene?
The InChIKey is OZNLGXYMSDPPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO2S/c1-6(2)3-4-10(8,9)5-7/h3H,4-5H2,1-2H3.
What are the key properties of 1-(fluoromethylsulfonyl)-3-methylbut-2-ene?
1-(fluoromethylsulfonyl)-3-methylbut-2-ene has a molecular weight of 166.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethylsulfonyl)-3-methylbut-2-ene is sourced from PubChem (CID 20558572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).