1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium

C15H31F5NO3S+ — CID 175529336

IUPAC1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium
SMILESCCCCCS(=O)(=O)OC(F)(F)C(F)(F)F.CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C7H11F5O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5-16(13,14)15-7(11,12)6(8,9)10/h5-8H2,1-4H3;2-5H2,1H3/q+1;
InChIKeyQHSJRVNCJJENGR-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.56
Rot. Bonds10

About 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium

1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium (PubChem CID 175529336) has the molecular formula C15H31F5NO3S+ and a molecular weight of 400.47 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium
PubChem CID175529336
Molecular FormulaC15H31F5NO3S+
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium
SMILESCCCCCS(=O)(=O)OC(F)(F)C(F)(F)F.CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C7H11F5O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5-16(13,14)15-7(11,12)6(8,9)10/h5-8H2,1-4H3;2-5H2,1H3/q+1;
InChIKeyQHSJRVNCJJENGR-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.56
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate
CID 175529337
trifluoromethyl butane-1-sulfonate
CID 87163996
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252
tetraethylazanium;undecane-1-sulfonic acid
CID 174871658
dodecane-1-sulfonate;tetraethylazanium
CID 88607705
fluoro octane-1-sulfonate;tetrapropylazanium
CID 174418186
lithium octane-1-sulfonoperoxoate
CID 158949826
6-methylheptyl nonane-1-sulfonate;tetraethylazanium
CID 175528813
fluoro octane-1-sulfonate;zirconium
CID 175196316
10-fluoropentacosane-10-sulfonate;tetraethylazanium
CID 175157092
CID 87587825
CID 87587825
potassium;fluoro nonane-1-sulfonate;hydride
CID 175529463

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium (CID 175529336) is 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium is CCCCCS(=O)(=O)OC(F)(F)C(F)(F)F.CC[N+](CC)(CC)CC.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium?
The InChIKey is QHSJRVNCJJENGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N.C7H11F5O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5-16(13,14)15-7(11,12)6(8,9)10/h5-8H2,1-4H3;2-5H2,1H3/q+1;.
What are the key properties of 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium?
1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium has a molecular weight of 400.47 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 175529336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).