[[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

C13H23F3O3S2 — CID 139683376

IUPAC[[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)=CCC/C(C)=C/CS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H23F3O3S2/c1-11(2)7-6-8-12(3)9-10-20(4,5)19-21(17,18)13(14,15)16/h7,9H,6,8,10H2,1-5H3/b12-9+
InChIKeyBTTVXBMGTAUYGL-FMIVXFBMSA-N
MW348.45 g/mol
LogP4.52
Rot. Bonds7

About [[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

[[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139683376) 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]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139683376
Molecular FormulaC13H23F3O3S2
Molecular Weight348.45 g/mol
Exact Mass348.10
IUPAC Name[[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)=CCC/C(C)=C/CS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H23F3O3S2/c1-11(2)7-6-8-12(3)9-10-20(4,5)19-21(17,18)13(14,15)16/h7,9H,6,8,10H2,1-5H3/b12-9+
InChIKeyBTTVXBMGTAUYGL-FMIVXFBMSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-Cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134871807
[2-Cyclopentylideneethyl-methyl-(trimethylgermylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134871983
[2-Cyclopentylideneethyl-methyl-(trimethylstannylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134872218
2-Cyclopentylideneethyl-methyl-(trimethylsilylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441885
2-Cyclopentylideneethyl-methyl-(trimethylgermylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441900
2-Cyclopentylideneethyl-methyl-(trimethylstannylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441906
(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
(E,E)-(3,7,11-Trimethyl-2,6,10-dodecatrienyl) (trifluoromethyl)sulfone
CID 10914716
[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
CID 18786792
3,7-Dimethyloct-6-enyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 18786838
PMPMEase-IN L-28
CID 44232544
PMPMEase-IN L-23
CID 44256446

Frequently Asked Questions

What is the IUPAC name of [[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 139683376) is [[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)=CCC/C(C)=C/CS(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is BTTVXBMGTAUYGL-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H23F3O3S2/c1-11(2)7-6-8-12(3)9-10-20(4,5)19-21(17,18)13(14,15)16/h7,9H,6,8,10H2,1-5H3/b12-9+.
What are the key properties of [[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 348.45 g/mol, XLogP of 4.52, 7 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]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139683376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).