[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate

C13H23F3O3S2 — CID 18786792

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
SMILESCC(C)=CCC/C(C)=C/C[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23S.CHF3O3S/c1-11(2)7-6-8-12(3)9-10-13(4)5;2-1(3,4)8(5,6)7/h7,9H,6,8,10H2,1-5H3;(H,5,6,7)/q+1;/p-1/b12-9+;
InChIKeyCTXRPLPHHRMGQR-NBYYMMLRSA-M
MW348.45 g/mol
LogP3.61
Rot. Bonds5

About [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate

[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate (PubChem CID 18786792) has the molecular formula C13H23F3O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
PubChem CID18786792
Molecular FormulaC13H23F3O3S2
Molecular Weight348.45 g/mol
Exact Mass348.10
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
SMILESCC(C)=CCC/C(C)=C/C[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23S.CHF3O3S/c1-11(2)7-6-8-12(3)9-10-13(4)5;2-1(3,4)8(5,6)7/h7,9H,6,8,10H2,1-5H3;(H,5,6,7)/q+1;/p-1/b12-9+;
InChIKeyCTXRPLPHHRMGQR-NBYYMMLRSA-M
XLogP3.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate (CID 18786792) is [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate is CC(C)=CCC/C(C)=C/C[S+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate?
The InChIKey is CTXRPLPHHRMGQR-NBYYMMLRSA-M. The full InChI is InChI=1S/C12H23S.CHF3O3S/c1-11(2)7-6-8-12(3)9-10-13(4)5;2-1(3,4)8(5,6)7/h7,9H,6,8,10H2,1-5H3;(H,5,6,7)/q+1;/p-1/b12-9+;.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate?
[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate has a molecular weight of 348.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18786792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).