[dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H25F9O3S2 — CID 141102388

IUPAC[dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F9O3S2/c1-4-5-6-7-8-9-10-11-28(2,3)27-29(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-11H2,1-3H3
InChIKeyXPUKKFANUACTOU-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.49
Rot. Bonds13

About [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 141102388) has the molecular formula C15H25F9O3S2 and a molecular weight of 488.48 g/mol. Its IUPAC name is [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID141102388
Molecular FormulaC15H25F9O3S2
Molecular Weight488.48 g/mol
Exact Mass488.11
IUPAC Name[dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F9O3S2/c1-4-5-6-7-8-9-10-11-28(2,3)27-29(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-11H2,1-3H3
InChIKeyXPUKKFANUACTOU-UHFFFAOYSA-N
XLogP6.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

1-(Trifluoromethanesulfonyl)octane
CID 12598644
3-Iodo-1-(trifluoromethylsulfonyl)nonane
CID 11132820
11-Ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
CID 123856276
Water 8,8,8-trifluorooctylmethylsulphoxide
CID 129664651
8,8,8-Trifluorooctyl methyl sulfoxide
CID 129664652
[Dimethyl(octyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134928425
Dimethyl(octyl)sulfanium;trifluoromethanesulfonate
CID 176443353
1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]methanesulfonamide
CID 12064835
1-(Fluoromethylsulfonyl)nonane
CID 10013880
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-8-propylsulfonyloctane
CID 18415623
1,1,2,2,3,3,4,4,5,5,6,6,7-Tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane
CID 18760760
1-(4,4,5,5,5-Pentafluoropentylsulfinyl)nonane
CID 19799167

Frequently Asked Questions

What is the IUPAC name of [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 141102388) is [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCCCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XPUKKFANUACTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F9O3S2/c1-4-5-6-7-8-9-10-11-28(2,3)27-29(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-11H2,1-3H3.
What are the key properties of [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 488.48 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 141102388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).