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

C20H37F9NO3S+ — CID 57483574

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H36N.C4HF9O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-16H2,1-4H3;(H,14,15,16)/q+1;
InChIKeyVECGWISURDHBJL-UHFFFAOYSA-N
MW542.57 g/mol
LogP7.30
Rot. Bonds15

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

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium (PubChem CID 57483574) has the molecular formula C20H37F9NO3S+ and a molecular weight of 542.57 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium
PubChem CID57483574
Molecular FormulaC20H37F9NO3S+
Molecular Weight542.57 g/mol
Exact Mass542.23
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H36N.C4HF9O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-16H2,1-4H3;(H,14,15,16)/q+1;
InChIKeyVECGWISURDHBJL-UHFFFAOYSA-N
XLogP7.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 57.30
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

Tetrabutylammonium Trifluoromethanesulfonate
CID 2733306
Tetrabutylammonium heptadecafluorooctanesulfonate
CID 16218638
Tetrabutylammonium nonafluorobutanesulfonate
CID 16218637
N,N-Dibutyl-N-methylbutan-1-aminium nonafluorobutane-1-sulfonate
CID 21079910
N,N,N-Tripropylpentan-1-aminium nonafluorobutane-1-sulfonate
CID 127262917
Tetraethylammonium (perfluorobutyl)sulfonate
CID 22226161
N,N,N-Tributylbutan-1-aminium tridecafluorohexane-1-sulfonate
CID 165362309
Tetrabutylammonium trifluoromethanesulfonate, >=99.0% (T)
CID 617967
N,N-dibutylbutan-1-amine;trifluoromethanesulfonic acid
CID 12856128
Ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21079909
Methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21079911
Perfluorobutanesulfonic acid tetrapropylammonium salt
CID 21079926

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium (CID 57483574) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.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;tetrabutylazanium?
The InChIKey is VECGWISURDHBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C4HF9O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-16H2,1-4H3;(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;tetrabutylazanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;tetrabutylazanium has a molecular weight of 542.57 g/mol, XLogP of 7.30, 15 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;tetrabutylazanium is sourced from PubChem (CID 57483574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).