[3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate

C13H25F3O3S2 — CID 139683366

IUPAC[3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)=CCCC(C)CCS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O3S2/c1-11(2)7-6-8-12(3)9-10-20(4,5)19-21(17,18)13(14,15)16/h7,12H,6,8-10H2,1-5H3
InChIKeyFMJJSPZAOHYWSH-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.60
Rot. Bonds8

About [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate

[3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139683366) has the molecular formula C13H25F3O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139683366
Molecular FormulaC13H25F3O3S2
Molecular Weight350.47 g/mol
Exact Mass350.12
IUPAC Name[3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)=CCCC(C)CCS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O3S2/c1-11(2)7-6-8-12(3)9-10-20(4,5)19-21(17,18)13(14,15)16/h7,12H,6,8-10H2,1-5H3
InChIKeyFMJJSPZAOHYWSH-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 139683366) is [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)=CCCC(C)CCS(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is FMJJSPZAOHYWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O3S2/c1-11(2)7-6-8-12(3)9-10-20(4,5)19-21(17,18)13(14,15)16/h7,12H,6,8-10H2,1-5H3.
What are the key properties of [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 350.47 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyloct-6-enyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139683366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).