azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate

C4H6F9NO4S — CID 139922501

IUPACazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C4HF9O3S.H3N.H2O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;;/h(H,14,15,16);1H3;1H2
InChIKeyZKERSTZBSQHMKQ-UHFFFAOYSA-N
MW335.14 g/mol
LogP1.51
Rot. Bonds3

About azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate

azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate (PubChem CID 139922501) has the molecular formula C4H6F9NO4S and a molecular weight of 335.14 g/mol. Its IUPAC name is azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate.

Molecular Properties

Compound Nameazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate
PubChem CID139922501
Molecular FormulaC4H6F9NO4S
Molecular Weight335.14 g/mol
Exact Mass334.99
IUPAC Nameazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C4HF9O3S.H3N.H2O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;;/h(H,14,15,16);1H3;1H2
InChIKeyZKERSTZBSQHMKQ-UHFFFAOYSA-N
XLogP1.51
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 51.51
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'}

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Frequently Asked Questions

What is the IUPAC name of azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate?
The IUPAC name of azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate (CID 139922501) is azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate.
What is the SMILES notation for azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate?
The canonical SMILES for azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate is O.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate?
The InChIKey is ZKERSTZBSQHMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.H3N.H2O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;;/h(H,14,15,16);1H3;1H2.
What are the key properties of azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate?
azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate has a molecular weight of 335.14 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrate is sourced from PubChem (CID 139922501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).