pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate

C14H12F13NO3S — CID 141492585

IUPACpyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C9H7F13O3S.C5H5N/c10-4(11,2-1-3-5(12,13)14)6(15,16)7(17,18)8(19,20)9(21,22)26(23,24)25;1-2-4-6-5-3-1/h1-3H2,(H,23,24,25);1-5H
InChIKeyZOJZKTZNDNOISR-UHFFFAOYSA-N
MW521.30 g/mol
LogP4.90
Rot. Bonds8

About pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate

pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate (PubChem CID 141492585) has the molecular formula C14H12F13NO3S and a molecular weight of 521.30 g/mol. Its IUPAC name is pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate.

Molecular Properties

Compound Namepyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate
PubChem CID141492585
Molecular FormulaC14H12F13NO3S
Molecular Weight521.30 g/mol
Exact Mass521.03
IUPAC Namepyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C9H7F13O3S.C5H5N/c10-4(11,2-1-3-5(12,13)14)6(15,16)7(17,18)8(19,20)9(21,22)26(23,24)25;1-2-4-6-5-3-1/h1-3H2,(H,23,24,25);1-5H
InChIKeyZOJZKTZNDNOISR-UHFFFAOYSA-N
XLogP4.90
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
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 pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate with MolForge

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Related Compounds

1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium
CID 141492302
sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
CID 141492470
dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate
CID 141491998
azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate
CID 141491973
azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate
CID 141492323
pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate
CID 134206718
pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate
CID 134207498
dimethylazanium;1,1,2,2,3,3,10,10,10-nonafluorodecane-1-sulfonate
CID 141492551
1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
CID 154492518
lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
CID 141492633
pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
CID 171922925
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate?
The IUPAC name of pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate (CID 141492585) is pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate.
What is the SMILES notation for pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate?
The canonical SMILES for pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F.c1cc[nH+]cc1.
What is the InChIKey of pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate?
The InChIKey is ZOJZKTZNDNOISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O3S.C5H5N/c10-4(11,2-1-3-5(12,13)14)6(15,16)7(17,18)8(19,20)9(21,22)26(23,24)25;1-2-4-6-5-3-1/h1-3H2,(H,23,24,25);1-5H.
What are the key properties of pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate?
pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate has a molecular weight of 521.30 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate is sourced from PubChem (CID 141492585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).