1-fluoro-3-methylsulfonylcyclohexa-1,3-diene

C7H9FO2S — CID 173007154

IUPAC1-fluoro-3-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=CCCC(F)=C1
InChIInChI=1S/C7H9FO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h4-5H,2-3H2,1H3
InChIKeyBGXKWSYSBOKKNR-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.56
Rot. Bonds1

About 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene

1-fluoro-3-methylsulfonylcyclohexa-1,3-diene (PubChem CID 173007154) has the molecular formula C7H9FO2S and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-methylsulfonylcyclohexa-1,3-diene
PubChem CID173007154
Molecular FormulaC7H9FO2S
Molecular Weight176.21 g/mol
Exact Mass176.03
IUPAC Name1-fluoro-3-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=CCCC(F)=C1
InChIInChI=1S/C7H9FO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h4-5H,2-3H2,1H3
InChIKeyBGXKWSYSBOKKNR-UHFFFAOYSA-N
XLogP1.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene 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-fluoro-3-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene (CID 173007154) is 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene is CS(=O)(=O)C1=CCCC(F)=C1.
What is the InChIKey of 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is BGXKWSYSBOKKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h4-5H,2-3H2,1H3.
What are the key properties of 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene?
1-fluoro-3-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 176.21 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 173007154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).