azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate

C11H18F9NO3S — CID 141491973

IUPACazanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCCCCC(F)(F)F.[NH4+]
InChIInChI=1S/C11H15F9O3S.H3N/c12-8(13,10(17,18)11(19,20)24(21,22)23)6-4-2-1-3-5-7-9(14,15)16;/h1-7H2,(H,21,22,23);1H3
InChIKeyLOTPIWORJHTALO-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.06
Rot. Bonds10

About azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate

azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate (PubChem CID 141491973) has the molecular formula C11H18F9NO3S and a molecular weight of 415.32 g/mol. Its IUPAC name is azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate.

Molecular Properties

Compound Nameazanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate
PubChem CID141491973
Molecular FormulaC11H18F9NO3S
Molecular Weight415.32 g/mol
Exact Mass415.09
IUPAC Nameazanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCCCCC(F)(F)F.[NH4+]
InChIInChI=1S/C11H15F9O3S.H3N/c12-8(13,10(17,18)11(19,20)24(21,22)23)6-4-2-1-3-5-7-9(14,15)16;/h1-7H2,(H,21,22,23);1H3
InChIKeyLOTPIWORJHTALO-UHFFFAOYSA-N
XLogP5.06
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.06
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 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate?
The IUPAC name of azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate (CID 141491973) is azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate.
What is the SMILES notation for azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate?
The canonical SMILES for azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCCCCC(F)(F)F.[NH4+].
What is the InChIKey of azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate?
The InChIKey is LOTPIWORJHTALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F9O3S.H3N/c12-8(13,10(17,18)11(19,20)24(21,22)23)6-4-2-1-3-5-7-9(14,15)16;/h1-7H2,(H,21,22,23);1H3.
What are the key properties of azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate?
azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate has a molecular weight of 415.32 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate is sourced from PubChem (CID 141491973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).