[dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate

C18H31F3O3S2 — CID 139683371

IUPAC[dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC=CC(C)(CCC=C(C)CCC=C(C)C)S(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H31F3O3S2/c1-8-17(5,14-10-13-16(4)12-9-11-15(2)3)25(6,7)24-26(22,23)18(19,20)21/h8,11,13H,1,9-10,12,14H2,2-7H3
InChIKeyNEQCWRAWOLIVQU-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.25
Rot. Bonds10

About [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139683371) has the molecular formula C18H31F3O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139683371
Molecular FormulaC18H31F3O3S2
Molecular Weight416.57 g/mol
Exact Mass416.17
IUPAC Name[dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC=CC(C)(CCC=C(C)CCC=C(C)C)S(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H31F3O3S2/c1-8-17(5,14-10-13-16(4)12-9-11-15(2)3)25(6,7)24-26(22,23)18(19,20)21/h8,11,13H,1,9-10,12,14H2,2-7H3
InChIKeyNEQCWRAWOLIVQU-UHFFFAOYSA-N
XLogP6.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.25
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'}

Analyze [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(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
3,7,11-Trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
CID 54484816
Dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)sulfanium;trifluoromethanesulfonate
CID 88242908
[(2Z)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
CID 88244301
Dimethyl(3,7,11-trimethyldodeca-2,6,10-trienyl)sulfanium;trifluoromethanesulfonate
CID 88244515
[3,7-Dimethyloct-6-enyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683366
[[(2Z)-3,7-dimethylocta-2,6-dienyl]-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683368
[[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683376
[Dimethyl(3,7,11-trimethyldodeca-2,6,10-trienyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683378
(1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene
CID 159499096

Frequently Asked Questions

What is the IUPAC name of [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 139683371) is [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate is C=CC(C)(CCC=C(C)CCC=C(C)C)S(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is NEQCWRAWOLIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O3S2/c1-8-17(5,14-10-13-16(4)12-9-11-15(2)3)25(6,7)24-26(22,23)18(19,20)21/h8,11,13H,1,9-10,12,14H2,2-7H3.
What are the key properties of [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 416.57 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139683371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).