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

C7H9FO2S — CID 143782185

IUPAC3-fluoro-1-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=CC(F)=CCC1
InChIInChI=1S/C7H9FO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h3,5H,2,4H2,1H3
InChIKeyLVXLUQPKQGYEPA-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.56
Rot. Bonds1

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

3-fluoro-1-methylsulfonylcyclohexa-1,3-diene (PubChem CID 143782185) has the molecular formula C7H9FO2S and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-1-methylsulfonylcyclohexa-1,3-diene
PubChem CID143782185
Molecular FormulaC7H9FO2S
Molecular Weight176.21 g/mol
Exact Mass176.03
IUPAC Name3-fluoro-1-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=CC(F)=CCC1
InChIInChI=1S/C7H9FO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h3,5H,2,4H2,1H3
InChIKeyLVXLUQPKQGYEPA-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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene (CID 143782185) is 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene is CS(=O)(=O)C1=CC(F)=CCC1.
What is the InChIKey of 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is LVXLUQPKQGYEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h3,5H,2,4H2,1H3.
What are the key properties of 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene?
3-fluoro-1-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 3-fluoro-1-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 143782185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).