1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium

C12H21F9NO3S+ — CID 87247019

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H20N.C4HF9O3S/c1-5-9(6-2,7-3)8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-8H2,1-4H3;(H,14,15,16)/q+1;
InChIKeyQTRJKFBGNXKFFF-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.18
Rot. Bonds7

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium (PubChem CID 87247019) has the molecular formula C12H21F9NO3S+ and a molecular weight of 430.35 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium
PubChem CID87247019
Molecular FormulaC12H21F9NO3S+
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H20N.C4HF9O3S/c1-5-9(6-2,7-3)8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-8H2,1-4H3;(H,14,15,16)/q+1;
InChIKeyQTRJKFBGNXKFFF-UHFFFAOYSA-N
XLogP4.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N,N,-Triethylethanaminium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 138402797
N,N-Dimethyl-N-(propan-2-yl)propan-2-aminium nonafluorobutane-1-sulfonate
CID 21079907
Tetrabutylammonium nonafluorobutanesulfonate
CID 16218637
N,N-Dibutyl-N-methylbutan-1-aminium nonafluorobutane-1-sulfonate
CID 21079910
Methanesulfonic acid, 1,1,1-trifluoro-, compd. with N,N-diethylethanamine (1:1)
CID 71565
Tetraethylammonium perfluoroheptane sulfonate
CID 21455515
Tetraethylammonium perfluorohexane sulfonate
CID 23110977
N,N-Diethyl Perfluorobutane Sulfonamide
CID 19813947
N,N-dibutylbutan-1-amine;trifluoromethanesulfonic acid
CID 12856128
N-ethyl-N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid
CID 13467919
Perfluoro-1-octanesulfonic acid, tetraethylammonium salt
CID 15806554
Tetraethylammonium trifluoromethanesulfonate, >=98.0% (T)
CID 17935316

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium (CID 87247019) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium?
The InChIKey is QTRJKFBGNXKFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N.C4HF9O3S/c1-5-9(6-2,7-3)8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-8H2,1-4H3;(H,14,15,16)/q+1;.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium has a molecular weight of 430.35 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetraethylazanium is sourced from PubChem (CID 87247019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).