2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane

C14H23F10NO3S2 — CID 91451103

IUPAC2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.C[N+](C)(CCSCCF)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H18FNO3S2.C6H5F9/c1-10(2,4-7-14-6-3-9)5-8-15(11,12)13;1-2(7)4(10,11)6(14,15)5(12,13)3(8)9/h3-8H2,1-2H3;2-3H,1H3
InChIKeyDUNIBCRVJOMLFF-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.83
Rot. Bonds12

About 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane

2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane (PubChem CID 91451103) has the molecular formula C14H23F10NO3S2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane.

Molecular Properties

Compound Name2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane
PubChem CID91451103
Molecular FormulaC14H23F10NO3S2
Molecular Weight507.46 g/mol
Exact Mass507.10
IUPAC Name2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.C[N+](C)(CCSCCF)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H18FNO3S2.C6H5F9/c1-10(2,4-7-14-6-3-9)5-8-15(11,12)13;1-2(7)4(10,11)6(14,15)5(12,13)3(8)9/h3-8H2,1-2H3;2-3H,1H3
InChIKeyDUNIBCRVJOMLFF-UHFFFAOYSA-N
XLogP3.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane with MolForge

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Related Compounds

Tetraethylammonium perfluorohexane sulfonate
CID 23110977
Tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate
CID 22998699
2-[2-(2-Fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate
CID 59017153
1,1,2,2,3,3,4,4-Octafluorohexane-1-sulfonate;tetraethylazanium
CID 122480815
1,1,2,2,3,3,4,4,5-Nonafluorohexane-1-sulfonate;tetraethylazanium
CID 122481241
Tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorohexane-1-sulfonate
CID 122481320
Tetraethylazanium;1,1,2,2-tetrafluorohexane-1-sulfonate
CID 122481523
1,1,2,2,3-Pentafluorohexane-1-sulfonate;tetraethylazanium
CID 122481594
1,1,2,2,3,3-Hexafluorohexane-1-sulfonate;tetraethylazanium
CID 122481654
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane-1-sulfonate;tetraethylazanium
CID 122481753
1,1,2,2,3,3,4,4,5,5-Decafluorohexane-1-sulfonate;tetraethylazanium
CID 122481880
1,1,2,2,3,3,4-Heptafluorohexane-1-sulfonate;tetraethylazanium
CID 122482045

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane?
The IUPAC name of 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane (CID 91451103) is 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane.
What is the SMILES notation for 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane?
The canonical SMILES for 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.C[N+](C)(CCSCCF)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane?
The InChIKey is DUNIBCRVJOMLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18FNO3S2.C6H5F9/c1-10(2,4-7-14-6-3-9)5-8-15(11,12)13;1-2(7)4(10,11)6(14,15)5(12,13)3(8)9/h3-8H2,1-2H3;2-3H,1H3.
What are the key properties of 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane?
2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane has a molecular weight of 507.46 g/mol, XLogP of 3.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate;1,1,2,2,3,3,4,4,5-nonafluorohexane is sourced from PubChem (CID 91451103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).