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

C7H8F2O2S — CID 89073523

IUPAC3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=CC(F)=CC(F)C1
InChIInChI=1S/C7H8F2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-3,6H,4H2,1H3
InChIKeyZPXMJJDGAJFKPA-UHFFFAOYSA-N
MW194.20 g/mol
LogP1.51
Rot. Bonds1

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

3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene (PubChem CID 89073523) has the molecular formula C7H8F2O2S and a molecular weight of 194.20 g/mol. Its IUPAC name is 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene
PubChem CID89073523
Molecular FormulaC7H8F2O2S
Molecular Weight194.20 g/mol
Exact Mass194.02
IUPAC Name3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=CC(F)=CC(F)C1
InChIInChI=1S/C7H8F2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-3,6H,4H2,1H3
InChIKeyZPXMJJDGAJFKPA-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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene (CID 89073523) is 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene is CS(=O)(=O)C1=CC(F)=CC(F)C1.
What is the InChIKey of 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is ZPXMJJDGAJFKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-3,6H,4H2,1H3.
What are the key properties of 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene?
3,5-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 3,5-difluoro-1-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 89073523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).