2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene

C7H8F2O2S — CID 89073524

IUPAC2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=C(F)C=CC(F)C1
InChIInChI=1S/C7H8F2O2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-3,5H,4H2,1H3
InChIKeyZKSVWNGRASZCPS-UHFFFAOYSA-N
MW194.20 g/mol
LogP1.51
Rot. Bonds1

About 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene

2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene (PubChem CID 89073524) has the molecular formula C7H8F2O2S and a molecular weight of 194.20 g/mol. Its IUPAC name is 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene
PubChem CID89073524
Molecular FormulaC7H8F2O2S
Molecular Weight194.20 g/mol
Exact Mass194.02
IUPAC Name2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=C(F)C=CC(F)C1
InChIInChI=1S/C7H8F2O2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-3,5H,4H2,1H3
InChIKeyZKSVWNGRASZCPS-UHFFFAOYSA-N
XLogP1.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,5-difluoro-1-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 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene (CID 89073524) is 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene is CS(=O)(=O)C1=C(F)C=CC(F)C1.
What is the InChIKey of 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is ZKSVWNGRASZCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-3,5H,4H2,1H3.
What are the key properties of 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene?
2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 194.20 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 89073524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).