cycloocta-1,3-diene;trifluoromethanesulfonic acid

C9H13F3O3S — CID 174367484

IUPACcycloocta-1,3-diene;trifluoromethanesulfonic acid
SMILESC1=CCCCCC=C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H12.CHF3O3S/c1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7/h1-4H,5-8H2;(H,5,6,7)
InChIKeyIFFWZRWCBNSYNN-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.07
Rot. Bonds

About cycloocta-1,3-diene;trifluoromethanesulfonic acid

cycloocta-1,3-diene;trifluoromethanesulfonic acid (PubChem CID 174367484) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is cycloocta-1,3-diene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namecycloocta-1,3-diene;trifluoromethanesulfonic acid
PubChem CID174367484
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Namecycloocta-1,3-diene;trifluoromethanesulfonic acid
SMILESC1=CCCCCC=C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H12.CHF3O3S/c1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7/h1-4H,5-8H2;(H,5,6,7)
InChIKeyIFFWZRWCBNSYNN-UHFFFAOYSA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 cycloocta-1,3-diene;trifluoromethanesulfonic acid?
The IUPAC name of cycloocta-1,3-diene;trifluoromethanesulfonic acid (CID 174367484) is cycloocta-1,3-diene;trifluoromethanesulfonic acid.
What is the SMILES notation for cycloocta-1,3-diene;trifluoromethanesulfonic acid?
The canonical SMILES for cycloocta-1,3-diene;trifluoromethanesulfonic acid is C1=CCCCCC=C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of cycloocta-1,3-diene;trifluoromethanesulfonic acid?
The InChIKey is IFFWZRWCBNSYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.CHF3O3S/c1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7/h1-4H,5-8H2;(H,5,6,7).
What are the key properties of cycloocta-1,3-diene;trifluoromethanesulfonic acid?
cycloocta-1,3-diene;trifluoromethanesulfonic acid has a molecular weight of 258.26 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,3-diene;trifluoromethanesulfonic acid is sourced from PubChem (CID 174367484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).