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

C7H7F3O2S — CID 54188908

IUPAC1-(trifluoromethylsulfonyl)hexa-1,3,5-triene
SMILESC=CC=CC=CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O2S/c1-2-3-4-5-6-13(11,12)7(8,9)10/h2-6H,1H2
InChIKeyWZFYBDPUNMLINN-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.18
Rot. Bonds3

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

1-(trifluoromethylsulfonyl)hexa-1,3,5-triene (PubChem CID 54188908) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)hexa-1,3,5-triene
PubChem CID54188908
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name1-(trifluoromethylsulfonyl)hexa-1,3,5-triene
SMILESC=CC=CC=CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O2S/c1-2-3-4-5-6-13(11,12)7(8,9)10/h2-6H,1H2
InChIKeyWZFYBDPUNMLINN-UHFFFAOYSA-N
XLogP2.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethylsulfonyl)hexa-1,3,5-triene?
The IUPAC name of 1-(trifluoromethylsulfonyl)hexa-1,3,5-triene (CID 54188908) is 1-(trifluoromethylsulfonyl)hexa-1,3,5-triene.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)hexa-1,3,5-triene?
The canonical SMILES for 1-(trifluoromethylsulfonyl)hexa-1,3,5-triene is C=CC=CC=CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)hexa-1,3,5-triene?
The InChIKey is WZFYBDPUNMLINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c1-2-3-4-5-6-13(11,12)7(8,9)10/h2-6H,1H2.
What are the key properties of 1-(trifluoromethylsulfonyl)hexa-1,3,5-triene?
1-(trifluoromethylsulfonyl)hexa-1,3,5-triene has a molecular weight of 212.19 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)hexa-1,3,5-triene is sourced from PubChem (CID 54188908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).