1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium

C18H32F9NO3S — CID 127262917

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium
SMILESCCCCC[N+](CCC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H32N.C4HF9O3S/c1-5-9-10-14-15(11-6-2,12-7-3)13-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-14H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyHZLJOGAIEWEAAH-UHFFFAOYSA-M
MW513.51 g/mol
LogP6.18
Rot. Bonds13

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium (PubChem CID 127262917) has the molecular formula C18H32F9NO3S and a molecular weight of 513.51 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium
PubChem CID127262917
Molecular FormulaC18H32F9NO3S
Molecular Weight513.51 g/mol
Exact Mass513.20
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium
SMILESCCCCC[N+](CCC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H32N.C4HF9O3S/c1-5-9-10-14-15(11-6-2,12-7-3)13-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-14H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyHZLJOGAIEWEAAH-UHFFFAOYSA-M
XLogP6.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 56.18
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_2', 'substructure': 'N/A'}

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Related Compounds

Tetrabutylammonium Trifluoromethanesulfonate
CID 2733306
Methyltricaprylylammonium triflate
CID 22678982
Tetrabutylammonium heptadecafluorooctanesulfonate
CID 16218638
1-Decanaminium, N-decyl-N,N-dimethyl-, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonate (1:1)
CID 92038711
Tetrabutylammonium nonafluorobutanesulfonate
CID 16218637
N,N-Dibutyl-N-methylbutan-1-aminium nonafluorobutane-1-sulfonate
CID 21079910
N,N-Dibutyl-N-methylbutan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21079924
N,N,N-Tripropylpentan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21418851
N-Methyl-N,N-dioctyl-1-octanaminium perfluoro-1-butanesulfonate
CID 22678981
N,N,N-Triethyldecan-1-aminium heptadecafluorooctane-1-sulfonate
CID 127262860
Tetraethylammonium perfluorohexane sulfonate
CID 23110977
Tri-n-butyl-n-octylammonium-triflate
CID 87089406

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium (CID 127262917) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium is CCCCC[N+](CCC)(CCC)CCC.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-sulfonate;pentyl(tripropyl)azanium?
The InChIKey is HZLJOGAIEWEAAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32N.C4HF9O3S/c1-5-9-10-14-15(11-6-2,12-7-3)13-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-14H2,1-4H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium has a molecular weight of 513.51 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;pentyl(tripropyl)azanium is sourced from PubChem (CID 127262917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).