1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium

C14H16F9NO3S — CID 141492302

IUPAC1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C9H11F9O3S.C5H5N/c10-6(11,4-2-1-3-5-7(12,13)14)8(15,16)9(17,18)22(19,20)21;1-2-4-6-5-3-1/h1-5H2,(H,19,20,21);1-5H
InChIKeyIYUASYUILMYLNF-UHFFFAOYSA-N
MW449.34 g/mol
LogP4.41
Rot. Bonds8

About 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium

1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium (PubChem CID 141492302) has the molecular formula C14H16F9NO3S and a molecular weight of 449.34 g/mol. Its IUPAC name is 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium.

Molecular Properties

Compound Name1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium
PubChem CID141492302
Molecular FormulaC14H16F9NO3S
Molecular Weight449.34 g/mol
Exact Mass449.07
IUPAC Name1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C9H11F9O3S.C5H5N/c10-6(11,4-2-1-3-5-7(12,13)14)8(15,16)9(17,18)22(19,20)21;1-2-4-6-5-3-1/h1-5H2,(H,19,20,21);1-5H
InChIKeyIYUASYUILMYLNF-UHFFFAOYSA-N
XLogP4.41
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
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 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium?
The IUPAC name of 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium (CID 141492302) is 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium.
What is the SMILES notation for 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium?
The canonical SMILES for 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)CCCCCC(F)(F)F.c1cc[nH+]cc1.
What is the InChIKey of 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium?
The InChIKey is IYUASYUILMYLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O3S.C5H5N/c10-6(11,4-2-1-3-5-7(12,13)14)8(15,16)9(17,18)22(19,20)21;1-2-4-6-5-3-1/h1-5H2,(H,19,20,21);1-5H.
What are the key properties of 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium?
1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium has a molecular weight of 449.34 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium is sourced from PubChem (CID 141492302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).