[diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H27F9O3S2 — CID 141102532

IUPAC[diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCS(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H27F9O3S2/c1-4-7-8-9-10-11-12-29(5-2,6-3)28-30(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h4-12H2,1-3H3
InChIKeyWKLYFAQYVZPLMC-UHFFFAOYSA-N
MW502.51 g/mol
LogP6.88
Rot. Bonds14

About [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 141102532) has the molecular formula C16H27F9O3S2 and a molecular weight of 502.51 g/mol. Its IUPAC name is [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID141102532
Molecular FormulaC16H27F9O3S2
Molecular Weight502.51 g/mol
Exact Mass502.13
IUPAC Name[diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCS(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H27F9O3S2/c1-4-7-8-9-10-11-12-29(5-2,6-3)28-30(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h4-12H2,1-3H3
InChIKeyWKLYFAQYVZPLMC-UHFFFAOYSA-N
XLogP6.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 56.88
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'}

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Related Compounds

2,2,2-Trifluoroethyl 2-(dodecylsulfonyl)ethanesulfonate
CID 3459936
1-(Trifluoromethanesulfonyl)octane
CID 12598644
2,2,3,3-Tetrafluoropropyl 2-(dodecylsulfanyl)ethanesulfonate
CID 2829823
2,2,2-Trifluoroethyl 2-(dodecylsulfanyl)ethane-1-sulfonate
CID 4143825
11-Ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
CID 123856276
[Dimethyl(octyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134928425
Dimethyl(octyl)sulfanium;trifluoromethanesulfonate
CID 176443353
3,3,4,4-Tetrafluorobutyl 2-octadecylsulfanylethanesulfonate
CID 4321776
2-(Dodecane-1-sulfonyl)-ethanesulfonic acid 2,2,3,3-tetrafluoro-propyl ester
CID 4392788
1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]methanesulfonamide
CID 12064835
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

Frequently Asked Questions

What is the IUPAC name of [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 141102532) is [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCCS(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WKLYFAQYVZPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F9O3S2/c1-4-7-8-9-10-11-12-29(5-2,6-3)28-30(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h4-12H2,1-3H3.
What are the key properties of [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 502.51 g/mol, XLogP of 6.88, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(octyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 141102532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).