8-fluorooctane-1-sulfonate;pyridin-1-ium

C13H22FNO3S — CID 122481072

IUPAC8-fluorooctane-1-sulfonate;pyridin-1-ium
SMILESO=S(=O)([O-])CCCCCCCCF.c1cc[nH+]cc1
InChIInChI=1S/C8H17FO3S.C5H5N/c9-7-5-3-1-2-4-6-8-13(10,11)12;1-2-4-6-5-3-1/h1-8H2,(H,10,11,12);1-5H
InChIKeyHGGFUIIHCXEPEB-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.34
Rot. Bonds8

About 8-fluorooctane-1-sulfonate;pyridin-1-ium

8-fluorooctane-1-sulfonate;pyridin-1-ium (PubChem CID 122481072) has the molecular formula C13H22FNO3S and a molecular weight of 291.39 g/mol. Its IUPAC name is 8-fluorooctane-1-sulfonate;pyridin-1-ium.

Molecular Properties

Compound Name8-fluorooctane-1-sulfonate;pyridin-1-ium
PubChem CID122481072
Molecular FormulaC13H22FNO3S
Molecular Weight291.39 g/mol
Exact Mass291.13
IUPAC Name8-fluorooctane-1-sulfonate;pyridin-1-ium
SMILESO=S(=O)([O-])CCCCCCCCF.c1cc[nH+]cc1
InChIInChI=1S/C8H17FO3S.C5H5N/c9-7-5-3-1-2-4-6-8-13(10,11)12;1-2-4-6-5-3-1/h1-8H2,(H,10,11,12);1-5H
InChIKeyHGGFUIIHCXEPEB-UHFFFAOYSA-N
XLogP2.34
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.34
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 8-fluorooctane-1-sulfonate;pyridin-1-ium?
The IUPAC name of 8-fluorooctane-1-sulfonate;pyridin-1-ium (CID 122481072) is 8-fluorooctane-1-sulfonate;pyridin-1-ium.
What is the SMILES notation for 8-fluorooctane-1-sulfonate;pyridin-1-ium?
The canonical SMILES for 8-fluorooctane-1-sulfonate;pyridin-1-ium is O=S(=O)([O-])CCCCCCCCF.c1cc[nH+]cc1.
What is the InChIKey of 8-fluorooctane-1-sulfonate;pyridin-1-ium?
The InChIKey is HGGFUIIHCXEPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO3S.C5H5N/c9-7-5-3-1-2-4-6-8-13(10,11)12;1-2-4-6-5-3-1/h1-8H2,(H,10,11,12);1-5H.
What are the key properties of 8-fluorooctane-1-sulfonate;pyridin-1-ium?
8-fluorooctane-1-sulfonate;pyridin-1-ium has a molecular weight of 291.39 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluorooctane-1-sulfonate;pyridin-1-ium is sourced from PubChem (CID 122481072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).