azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate

C4H5F8NO3S — CID 141492068

IUPACazanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C4H2F8O3S.H3N/c5-1(3(8,9)10)2(6,7)4(11,12)16(13,14)15;/h1H,(H,13,14,15);1H3
InChIKeyYAAQBMOEGJSRSJ-UHFFFAOYSA-N
MW299.14 g/mol
LogP2.04
Rot. Bonds3

About azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate

azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate (PubChem CID 141492068) has the molecular formula C4H5F8NO3S and a molecular weight of 299.14 g/mol. Its IUPAC name is azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameazanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate
PubChem CID141492068
Molecular FormulaC4H5F8NO3S
Molecular Weight299.14 g/mol
Exact Mass298.99
IUPAC Nameazanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C4H2F8O3S.H3N/c5-1(3(8,9)10)2(6,7)4(11,12)16(13,14)15;/h1H,(H,13,14,15);1H3
InChIKeyYAAQBMOEGJSRSJ-UHFFFAOYSA-N
XLogP2.04
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 52.04
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 azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate 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-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, ammonium salt (1:1)
CID 163207
1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-, ammonium salt (1:1)
CID 71432178
Perfluoro-1-butanesulfinic acid ammonium
CID 18512638
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonate
CID 178529849
2,2,3,3-Tetrafluoropropane-1-sulfonamide
CID 19370936
Lithium 1,1,2,2,3,3,4-heptafluorobutylsulfonylazanide
CID 20665110
1,1,2,2-Tetrafluorobutane-1-sulfonate
CID 20734473
1,1,2,2,3-pentafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 57641964
1,1,2,2,3,3-hexafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)butane-1-sulfonamide
CID 57983880
N-(1,1-difluoroethylsulfonyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
CID 57983884
1,1,2,2-tetrafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)propane-1-sulfonamide
CID 57983888
1,1,2,2-tetrafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 57983894

Frequently Asked Questions

What is the IUPAC name of azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate?
The IUPAC name of azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate (CID 141492068) is azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate.
What is the SMILES notation for azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate?
The canonical SMILES for azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate?
The InChIKey is YAAQBMOEGJSRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F8O3S.H3N/c5-1(3(8,9)10)2(6,7)4(11,12)16(13,14)15;/h1H,(H,13,14,15);1H3.
What are the key properties of azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate?
azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate has a molecular weight of 299.14 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate is sourced from PubChem (CID 141492068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).