1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium

C16H28F9NO3S — CID 21079926

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H28N.C4HF9O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-12H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyALEKXBOSSCVYAE-UHFFFAOYSA-M
MW485.45 g/mol
LogP5.40
Rot. Bonds11

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium (PubChem CID 21079926) has the molecular formula C16H28F9NO3S and a molecular weight of 485.45 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium
PubChem CID21079926
Molecular FormulaC16H28F9NO3S
Molecular Weight485.45 g/mol
Exact Mass485.16
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H28N.C4HF9O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-12H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyALEKXBOSSCVYAE-UHFFFAOYSA-M
XLogP5.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium (CID 21079926) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium is CCC[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;tetrapropylazanium?
The InChIKey is ALEKXBOSSCVYAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C4HF9O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-12H2,1-4H3;(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;tetrapropylazanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tetrapropylazanium has a molecular weight of 485.45 g/mol, XLogP of 5.40, 11 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;tetrapropylazanium is sourced from PubChem (CID 21079926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).