pyridine;9,9,9-trifluorononane-1-sulfonic acid

C14H22F3NO3S — CID 171929138

IUPACpyridine;9,9,9-trifluorononane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCC(F)(F)F.c1ccncc1
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
LogP4.25
Rot. Bonds8

About pyridine;9,9,9-trifluorononane-1-sulfonic acid

pyridine;9,9,9-trifluorononane-1-sulfonic acid (PubChem CID 171929138) has the molecular formula C14H22F3NO3S and a molecular weight of 341.39 g/mol. Its IUPAC name is pyridine;9,9,9-trifluorononane-1-sulfonic acid.

Molecular Properties

Compound Namepyridine;9,9,9-trifluorononane-1-sulfonic acid
PubChem CID171929138
Molecular FormulaC14H22F3NO3S
Molecular Weight341.39 g/mol
Exact Mass341.13
IUPAC Namepyridine;9,9,9-trifluorononane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCC(F)(F)F.c1ccncc1
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
XLogP4.25
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
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 pyridine;9,9,9-trifluorononane-1-sulfonic acid?
The IUPAC name of pyridine;9,9,9-trifluorononane-1-sulfonic acid (CID 171929138) is pyridine;9,9,9-trifluorononane-1-sulfonic acid.
What is the SMILES notation for pyridine;9,9,9-trifluorononane-1-sulfonic acid?
The canonical SMILES for pyridine;9,9,9-trifluorononane-1-sulfonic acid is O=S(=O)(O)CCCCCCCCC(F)(F)F.c1ccncc1.
What is the InChIKey of pyridine;9,9,9-trifluorononane-1-sulfonic acid?
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 pyridine;9,9,9-trifluorononane-1-sulfonic acid?
pyridine;9,9,9-trifluorononane-1-sulfonic acid has a molecular weight of 341.39 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;9,9,9-trifluorononane-1-sulfonic acid is sourced from PubChem (CID 171929138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).