1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene

C8H9F3O2S — CID 173265066

IUPAC1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=C(F)C(F)(S(C)(=O)=O)CC=C1F
InChIInChI=1S/C8H9F3O2S/c1-5-6(9)3-4-8(11,7(5)10)14(2,12)13/h3H,4H2,1-2H3
InChIKeyMCPFIZPEEGQKRP-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.20
Rot. Bonds1

About 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene

1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene (PubChem CID 173265066) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene
PubChem CID173265066
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=C(F)C(F)(S(C)(=O)=O)CC=C1F
InChIInChI=1S/C8H9F3O2S/c1-5-6(9)3-4-8(11,7(5)10)14(2,12)13/h3H,4H2,1-2H3
InChIKeyMCPFIZPEEGQKRP-UHFFFAOYSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene (CID 173265066) is 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene is CC1=C(F)C(F)(S(C)(=O)=O)CC=C1F.
What is the InChIKey of 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is MCPFIZPEEGQKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2S/c1-5-6(9)3-4-8(11,7(5)10)14(2,12)13/h3H,4H2,1-2H3.
What are the key properties of 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene?
1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 226.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 173265066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).