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

C17H29F9O3S2 — CID 141102321

IUPAC[diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCS(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H29F9O3S2/c1-4-7-8-9-10-11-12-13-30(5-2,6-3)29-31(27,28)17(25,26)15(20,21)14(18,19)16(22,23)24/h4-13H2,1-3H3
InChIKeyLSCBAQGOULQSFE-UHFFFAOYSA-N
MW516.53 g/mol
LogP7.27
Rot. Bonds15

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

[diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 141102321) has the molecular formula C17H29F9O3S2 and a molecular weight of 516.53 g/mol. Its IUPAC name is [diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID141102321
Molecular FormulaC17H29F9O3S2
Molecular Weight516.53 g/mol
Exact Mass516.14
IUPAC Name[diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCS(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H29F9O3S2/c1-4-7-8-9-10-11-12-13-30(5-2,6-3)29-31(27,28)17(25,26)15(20,21)14(18,19)16(22,23)24/h4-13H2,1-3H3
InChIKeyLSCBAQGOULQSFE-UHFFFAOYSA-N
XLogP7.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 57.27
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(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 141102321) is [diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCCCS(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LSCBAQGOULQSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F9O3S2/c1-4-7-8-9-10-11-12-13-30(5-2,6-3)29-31(27,28)17(25,26)15(20,21)14(18,19)16(22,23)24/h4-13H2,1-3H3.
What are the key properties of [diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 516.53 g/mol, XLogP of 7.27, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(nonyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 141102321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).