1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene

C8H6F6O4S2 — CID 54197204

IUPAC1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene
SMILESC=CC=CC(=CS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H6F6O4S2/c1-2-3-4-6(20(17,18)8(12,13)14)5-19(15,16)7(9,10)11/h2-5H,1H2
InChIKeyFKUHOLVMNWHZNE-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.44
Rot. Bonds4

About 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene

1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene (PubChem CID 54197204) has the molecular formula C8H6F6O4S2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene
PubChem CID54197204
Molecular FormulaC8H6F6O4S2
Molecular Weight344.25 g/mol
Exact Mass343.96
IUPAC Name1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene
SMILESC=CC=CC(=CS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H6F6O4S2/c1-2-3-4-6(20(17,18)8(12,13)14)5-19(15,16)7(9,10)11/h2-5H,1H2
InChIKeyFKUHOLVMNWHZNE-UHFFFAOYSA-N
XLogP2.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene?
The IUPAC name of 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene (CID 54197204) is 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene.
What is the SMILES notation for 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene?
The canonical SMILES for 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene is C=CC=CC(=CS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene?
The InChIKey is FKUHOLVMNWHZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O4S2/c1-2-3-4-6(20(17,18)8(12,13)14)5-19(15,16)7(9,10)11/h2-5H,1H2.
What are the key properties of 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene?
1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene has a molecular weight of 344.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene is sourced from PubChem (CID 54197204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).