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

C10H16F9NO3S — CID 21470349

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H15N.C4HF9O3S/c1-4-7(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H2,1-3H3;(H,14,15,16)
InChIKeyCKXILIWMLCYNIX-UHFFFAOYSA-N
MW401.29 g/mol
LogP1.89
Rot. Bonds6

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

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium (PubChem CID 21470349) has the molecular formula C10H16F9NO3S and a molecular weight of 401.29 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium
PubChem CID21470349
Molecular FormulaC10H16F9NO3S
Molecular Weight401.29 g/mol
Exact Mass401.07
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H15N.C4HF9O3S/c1-4-7(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H2,1-3H3;(H,14,15,16)
InChIKeyCKXILIWMLCYNIX-UHFFFAOYSA-N
XLogP1.89
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium
CID 139829162
silver 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 88642392
tetrabutylphosphanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 162396600
bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);mercury(2+)
CID 22604813

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium (CID 21470349) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium is CC[NH+](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-sulfonate;triethylazanium?
The InChIKey is CKXILIWMLCYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4HF9O3S/c1-4-7(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H2,1-3H3;(H,14,15,16).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium has a molecular weight of 401.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 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;triethylazanium is sourced from PubChem (CID 21470349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).