1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium

C16H29F9NO3S+ — CID 175360661

IUPAC1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C8H9F9O3S.C8H20N/c9-5(10,3-1-2-4-6(11,12)13)7(14,15)8(16,17)21(18,19)20;1-5-9(6-2,7-3)8-4/h1-4H2,(H,18,19,20);5-8H2,1-4H3/q;+1
InChIKeyBUMJEPMOWODEOV-UHFFFAOYSA-N
MW486.46 g/mol
LogP5.74
Rot. Bonds11

About 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium

1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium (PubChem CID 175360661) has the molecular formula C16H29F9NO3S+ and a molecular weight of 486.46 g/mol. Its IUPAC name is 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium
PubChem CID175360661
Molecular FormulaC16H29F9NO3S+
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C8H9F9O3S.C8H20N/c9-5(10,3-1-2-4-6(11,12)13)7(14,15)8(16,17)21(18,19)20;1-5-9(6-2,7-3)8-4/h1-4H2,(H,18,19,20);5-8H2,1-4H3/q;+1
InChIKeyBUMJEPMOWODEOV-UHFFFAOYSA-N
XLogP5.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium 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

N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
CID 171927807
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561
tetraethylazanium;1,1,2,2,3,3,4,4,6,6,6-undecafluorohexane-1-sulfonic acid
CID 175158565
1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
CID 141492168
1,1,2,2,10,10,10-heptafluorodecane-1-sulfonic acid;N-methylmethanamine
CID 171922810
1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonic acid;pyridine
CID 171922572
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
CID 122481488
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175165468
pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid
CID 171922635
pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
CID 171922925

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium (CID 175360661) is 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium?
The InChIKey is BUMJEPMOWODEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O3S.C8H20N/c9-5(10,3-1-2-4-6(11,12)13)7(14,15)8(16,17)21(18,19)20;1-5-9(6-2,7-3)8-4/h1-4H2,(H,18,19,20);5-8H2,1-4H3/q;+1.
What are the key properties of 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium?
1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium has a molecular weight of 486.46 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium is sourced from PubChem (CID 175360661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).