pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C8H4F9N2O3S+ — CID 118253792

IUPACpyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(O[n+]1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F9N2O3S/c9-5(10,7(13,14)15)6(11,12)8(16,17)23(20,21)22-19-4-2-1-3-18-19/h1-4H/q+1
InChIKeyCCMORNKFDIWQPT-UHFFFAOYSA-N
MW379.18 g/mol
LogP1.55
Rot. Bonds5

About pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 118253792) has the molecular formula C8H4F9N2O3S+ and a molecular weight of 379.18 g/mol. Its IUPAC name is pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namepyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID118253792
Molecular FormulaC8H4F9N2O3S+
Molecular Weight379.18 g/mol
Exact Mass378.98
IUPAC Namepyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(O[n+]1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F9N2O3S/c9-5(10,7(13,14)15)6(11,12)8(16,17)23(20,21)22-19-4-2-1-3-18-19/h1-4H/q+1
InChIKeyCCMORNKFDIWQPT-UHFFFAOYSA-N
XLogP1.55
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 118253792) is pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(O[n+]1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CCMORNKFDIWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F9N2O3S/c9-5(10,7(13,14)15)6(11,12)8(16,17)23(20,21)22-19-4-2-1-3-18-19/h1-4H/q+1.
What are the key properties of pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 379.18 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-1-ium-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 118253792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).