3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C9H8F6O2S — CID 162547887

IUPAC3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C9H8F6O2S/c1-18(16,17)7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h3-5H,2H2,1H3
InChIKeyKFUDTMHQVYTUDD-UHFFFAOYSA-N
MW294.22 g/mol
LogP2.99
Rot. Bonds1

About 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene

3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162547887) has the molecular formula C9H8F6O2S and a molecular weight of 294.22 g/mol. Its IUPAC name is 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162547887
Molecular FormulaC9H8F6O2S
Molecular Weight294.22 g/mol
Exact Mass294.01
IUPAC Name3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C9H8F6O2S/c1-18(16,17)7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h3-5H,2H2,1H3
InChIKeyKFUDTMHQVYTUDD-UHFFFAOYSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 162547887) is 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene is CS(=O)(=O)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is KFUDTMHQVYTUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O2S/c1-18(16,17)7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h3-5H,2H2,1H3.
What are the key properties of 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 294.22 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162547887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).