cyclooctene;trifluoromethanesulfonic acid

C9H15F3O3S — CID 160699716

IUPACcyclooctene;trifluoromethanesulfonic acid
SMILESC1=CCCCCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H14.CHF3O3S/c1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7/h1-2H,3-8H2;(H,5,6,7)
InChIKeyRQLOUZJRFNTZEG-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.29
Rot. Bonds

About cyclooctene;trifluoromethanesulfonic acid

cyclooctene;trifluoromethanesulfonic acid (PubChem CID 160699716) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is cyclooctene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namecyclooctene;trifluoromethanesulfonic acid
PubChem CID160699716
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Namecyclooctene;trifluoromethanesulfonic acid
SMILESC1=CCCCCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H14.CHF3O3S/c1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7/h1-2H,3-8H2;(H,5,6,7)
InChIKeyRQLOUZJRFNTZEG-UHFFFAOYSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 cyclooctene;trifluoromethanesulfonic acid?
The IUPAC name of cyclooctene;trifluoromethanesulfonic acid (CID 160699716) is cyclooctene;trifluoromethanesulfonic acid.
What is the SMILES notation for cyclooctene;trifluoromethanesulfonic acid?
The canonical SMILES for cyclooctene;trifluoromethanesulfonic acid is C1=CCCCCCC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of cyclooctene;trifluoromethanesulfonic acid?
The InChIKey is RQLOUZJRFNTZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.CHF3O3S/c1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7/h1-2H,3-8H2;(H,5,6,7).
What are the key properties of cyclooctene;trifluoromethanesulfonic acid?
cyclooctene;trifluoromethanesulfonic acid has a molecular weight of 260.28 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctene;trifluoromethanesulfonic acid is sourced from PubChem (CID 160699716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).