azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate

C8H12F9NO3S — CID 141492323

IUPACazanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.[NH4+]
InChIInChI=1S/C8H9F9O3S.H3N/c9-5(10,3-1-2-4-6(11,12)13)7(14,15)8(16,17)21(18,19)20;/h1-4H2,(H,18,19,20);1H3
InChIKeySDXSBONFOKBWBP-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.89
Rot. Bonds7

About azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate

azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate (PubChem CID 141492323) has the molecular formula C8H12F9NO3S and a molecular weight of 373.24 g/mol. Its IUPAC name is azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate.

Molecular Properties

Compound Nameazanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate
PubChem CID141492323
Molecular FormulaC8H12F9NO3S
Molecular Weight373.24 g/mol
Exact Mass373.04
IUPAC Nameazanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.[NH4+]
InChIInChI=1S/C8H9F9O3S.H3N/c9-5(10,3-1-2-4-6(11,12)13)7(14,15)8(16,17)21(18,19)20;/h1-4H2,(H,18,19,20);1H3
InChIKeySDXSBONFOKBWBP-UHFFFAOYSA-N
XLogP3.89
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate?
The IUPAC name of azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate (CID 141492323) is azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate.
What is the SMILES notation for azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate?
The canonical SMILES for azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.[NH4+].
What is the InChIKey of azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate?
The InChIKey is SDXSBONFOKBWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O3S.H3N/c9-5(10,3-1-2-4-6(11,12)13)7(14,15)8(16,17)21(18,19)20;/h1-4H2,(H,18,19,20);1H3.
What are the key properties of azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate?
azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate has a molecular weight of 373.24 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate is sourced from PubChem (CID 141492323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).