pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate

C14H22F3NO3S — CID 134207498

IUPACpyridin-1-ium;9,9,9-trifluorononane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCCCC(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C9H17F3O3S.C5H5N/c10-9(11,12)7-5-3-1-2-4-6-8-16(13,14)15;1-2-4-6-5-3-1/h1-8H2,(H,13,14,15);1-5H
InChIKeyJTEIIIOZFROZFF-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.33
Rot. Bonds8

About pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate

pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate (PubChem CID 134207498) has the molecular formula C14H22F3NO3S and a molecular weight of 341.39 g/mol. Its IUPAC name is pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate.

Molecular Properties

Compound Namepyridin-1-ium;9,9,9-trifluorononane-1-sulfonate
PubChem CID134207498
Molecular FormulaC14H22F3NO3S
Molecular Weight341.39 g/mol
Exact Mass341.13
IUPAC Namepyridin-1-ium;9,9,9-trifluorononane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCCCC(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C9H17F3O3S.C5H5N/c10-9(11,12)7-5-3-1-2-4-6-8-16(13,14)15;1-2-4-6-5-3-1/h1-8H2,(H,13,14,15);1-5H
InChIKeyJTEIIIOZFROZFF-UHFFFAOYSA-N
XLogP3.33
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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 pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate?
The IUPAC name of pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate (CID 134207498) is pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate.
What is the SMILES notation for pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate?
The canonical SMILES for pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate is O=S(=O)([O-])CCCCCCCCC(F)(F)F.c1cc[nH+]cc1.
What is the InChIKey of pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate?
The InChIKey is JTEIIIOZFROZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S.C5H5N/c10-9(11,12)7-5-3-1-2-4-6-8-16(13,14)15;1-2-4-6-5-3-1/h1-8H2,(H,13,14,15);1-5H.
What are the key properties of pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate?
pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate has a molecular weight of 341.39 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate is sourced from PubChem (CID 134207498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).