[(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate

C8H11F3O3S — CID 162401707

IUPAC[(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate
SMILESC=C/C=C/CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h2-4H,1,5-7H2/b4-3+
InChIKeyWSGNLVORNQRWMN-ONEGZZNKSA-N
MW244.23 g/mol
LogP2.38
Rot. Bonds6

About [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate

[(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate (PubChem CID 162401707) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate
PubChem CID162401707
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name[(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate
SMILESC=C/C=C/CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h2-4H,1,5-7H2/b4-3+
InChIKeyWSGNLVORNQRWMN-ONEGZZNKSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate?
The IUPAC name of [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate (CID 162401707) is [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate?
The canonical SMILES for [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate is C=C/C=C/CCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate?
The InChIKey is WSGNLVORNQRWMN-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h2-4H,1,5-7H2/b4-3+.
What are the key properties of [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate?
[(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate has a molecular weight of 244.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-hepta-4,6-dienyl] trifluoromethanesulfonate is sourced from PubChem (CID 162401707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).