azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate

C11H20ClF6NO3S — CID 88526847

IUPACazanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate
SMILESCCCCCCC(Cl)CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C11H17ClF6O3S.H3N/c1-2-3-4-5-6-8(12)7-9(13,14)10(15,16)11(17,18)22(19,20)21;/h8H,2-7H2,1H3,(H,19,20,21);1H3
InChIKeyNSGKVWNARPUZIM-UHFFFAOYSA-N
MW395.79 g/mol
LogP4.74
Rot. Bonds10

About azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate

azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate (PubChem CID 88526847) has the molecular formula C11H20ClF6NO3S and a molecular weight of 395.79 g/mol. Its IUPAC name is azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate.

Molecular Properties

Compound Nameazanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate
PubChem CID88526847
Molecular FormulaC11H20ClF6NO3S
Molecular Weight395.79 g/mol
Exact Mass395.08
IUPAC Nameazanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate
SMILESCCCCCCC(Cl)CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C11H17ClF6O3S.H3N/c1-2-3-4-5-6-8(12)7-9(13,14)10(15,16)11(17,18)22(19,20)21;/h8H,2-7H2,1H3,(H,19,20,21);1H3
InChIKeyNSGKVWNARPUZIM-UHFFFAOYSA-N
XLogP4.74
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate
CID 23676035
potassium 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate
CID 122481336
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
sodium 1,1,2,2-tetrafluorohexane-1-sulfonate
CID 122481287
1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
CID 122481488
tetrabutylphosphanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 162396600
sodium 1,1,2-trifluorododecane-1-sulfonate
CID 122480987
3-chlorohexadecane
CID 63459281
3-chlorohenicosane
CID 87067964
17-chlorotritriacontane
CID 87852962

Frequently Asked Questions

What is the IUPAC name of azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate?
The IUPAC name of azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate (CID 88526847) is azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate.
What is the SMILES notation for azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate?
The canonical SMILES for azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate is CCCCCCC(Cl)CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate?
The InChIKey is NSGKVWNARPUZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF6O3S.H3N/c1-2-3-4-5-6-8(12)7-9(13,14)10(15,16)11(17,18)22(19,20)21;/h8H,2-7H2,1H3,(H,19,20,21);1H3.
What are the key properties of azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate?
azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate has a molecular weight of 395.79 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-chloro-1,1,2,2,3,3-hexafluoroundecane-1-sulfonate is sourced from PubChem (CID 88526847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).