1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium

C17H30F9NO3S — CID 21079910

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H30N.C4HF9O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-13H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyPNUCNEMEVBKDJF-UHFFFAOYSA-M
MW499.48 g/mol
LogP5.79
Rot. Bonds12

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium (PubChem CID 21079910) has the molecular formula C17H30F9NO3S and a molecular weight of 499.48 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium
PubChem CID21079910
Molecular FormulaC17H30F9NO3S
Molecular Weight499.48 g/mol
Exact Mass499.18
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H30N.C4HF9O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-13H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyPNUCNEMEVBKDJF-UHFFFAOYSA-M
XLogP5.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 55.79
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'}

Analyze 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium (CID 21079910) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium is CCCC[N+](C)(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-sulfonate;tributyl(methyl)azanium?
The InChIKey is PNUCNEMEVBKDJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C4HF9O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-13H2,1-4H3;(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;tributyl(methyl)azanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tributyl(methyl)azanium has a molecular weight of 499.48 g/mol, XLogP of 5.79, 12 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;tributyl(methyl)azanium is sourced from PubChem (CID 21079910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).