tetradeca-2,4,6-triene;trifluoromethanesulfonic acid

C15H25F3O3S — CID 87526076

IUPACtetradeca-2,4,6-triene;trifluoromethanesulfonic acid
SMILESCC=CC=CC=CCCCCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H24.CHF3O3S/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;2-1(3,4)8(5,6)7/h3,5,7,9,11,13H,4,6,8,10,12,14H2,1-2H3;(H,5,6,7)
InChIKeyCABBTXRKXCOJFT-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.43
Rot. Bonds8

About tetradeca-2,4,6-triene;trifluoromethanesulfonic acid

tetradeca-2,4,6-triene;trifluoromethanesulfonic acid (PubChem CID 87526076) has the molecular formula C15H25F3O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is tetradeca-2,4,6-triene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametetradeca-2,4,6-triene;trifluoromethanesulfonic acid
PubChem CID87526076
Molecular FormulaC15H25F3O3S
Molecular Weight342.42 g/mol
Exact Mass342.15
IUPAC Nametetradeca-2,4,6-triene;trifluoromethanesulfonic acid
SMILESCC=CC=CC=CCCCCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H24.CHF3O3S/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;2-1(3,4)8(5,6)7/h3,5,7,9,11,13H,4,6,8,10,12,14H2,1-2H3;(H,5,6,7)
InChIKeyCABBTXRKXCOJFT-UHFFFAOYSA-N
XLogP5.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetradeca-2,4,6-triene;trifluoromethanesulfonic acid?
The IUPAC name of tetradeca-2,4,6-triene;trifluoromethanesulfonic acid (CID 87526076) is tetradeca-2,4,6-triene;trifluoromethanesulfonic acid.
What is the SMILES notation for tetradeca-2,4,6-triene;trifluoromethanesulfonic acid?
The canonical SMILES for tetradeca-2,4,6-triene;trifluoromethanesulfonic acid is CC=CC=CC=CCCCCCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tetradeca-2,4,6-triene;trifluoromethanesulfonic acid?
The InChIKey is CABBTXRKXCOJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24.CHF3O3S/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;2-1(3,4)8(5,6)7/h3,5,7,9,11,13H,4,6,8,10,12,14H2,1-2H3;(H,5,6,7).
What are the key properties of tetradeca-2,4,6-triene;trifluoromethanesulfonic acid?
tetradeca-2,4,6-triene;trifluoromethanesulfonic acid has a molecular weight of 342.42 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradeca-2,4,6-triene;trifluoromethanesulfonic acid is sourced from PubChem (CID 87526076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).