fluoro octane-1-sulfonate;tetrapropylazanium

C20H45FNO3S+ — CID 174418186

IUPACfluoro octane-1-sulfonate;tetrapropylazanium
SMILESCCCCCCCCS(=O)(=O)OF.CCC[N+](CCC)(CCC)CCC
InChIInChI=1S/C12H28N.C8H17FO3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2-3-4-5-6-7-8-13(10,11)12-9/h5-12H2,1-4H3;2-8H2,1H3/q+1;
InChIKeyRECHLCGTYVAJKL-UHFFFAOYSA-N
MW398.65 g/mol
LogP6.02
Rot. Bonds16

About fluoro octane-1-sulfonate;tetrapropylazanium

fluoro octane-1-sulfonate;tetrapropylazanium (PubChem CID 174418186) has the molecular formula C20H45FNO3S+ and a molecular weight of 398.65 g/mol. Its IUPAC name is fluoro octane-1-sulfonate;tetrapropylazanium.

Molecular Properties

Compound Namefluoro octane-1-sulfonate;tetrapropylazanium
PubChem CID174418186
Molecular FormulaC20H45FNO3S+
Molecular Weight398.65 g/mol
Exact Mass398.31
IUPAC Namefluoro octane-1-sulfonate;tetrapropylazanium
SMILESCCCCCCCCS(=O)(=O)OF.CCC[N+](CCC)(CCC)CCC
InChIInChI=1S/C12H28N.C8H17FO3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2-3-4-5-6-7-8-13(10,11)12-9/h5-12H2,1-4H3;2-8H2,1H3/q+1;
InChIKeyRECHLCGTYVAJKL-UHFFFAOYSA-N
XLogP6.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

fluoro octane-1-sulfonate;zirconium
CID 175196316
potassium;fluoro nonane-1-sulfonate;hydride
CID 175529463
fluoro octane-1-sulfonate;octadecan-1-amine
CID 174821915
calcium;fluoro butane-1-sulfonate;hydride
CID 175424220
fluoro undecane-1-sulfonate;pyridine
CID 175161827
fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one
CID 174410132
CID 87587825
CID 87587825
fluoro sulfate;tetrabutylazanium
CID 87072761
ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
phosphanyl tetradecane-1-sulfonate
CID 139601424
lithium octane-1-sulfonoperoxoate
CID 158949826

Frequently Asked Questions

What is the IUPAC name of fluoro octane-1-sulfonate;tetrapropylazanium?
The IUPAC name of fluoro octane-1-sulfonate;tetrapropylazanium (CID 174418186) is fluoro octane-1-sulfonate;tetrapropylazanium.
What is the SMILES notation for fluoro octane-1-sulfonate;tetrapropylazanium?
The canonical SMILES for fluoro octane-1-sulfonate;tetrapropylazanium is CCCCCCCCS(=O)(=O)OF.CCC[N+](CCC)(CCC)CCC.
What is the InChIKey of fluoro octane-1-sulfonate;tetrapropylazanium?
The InChIKey is RECHLCGTYVAJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N.C8H17FO3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-2-3-4-5-6-7-8-13(10,11)12-9/h5-12H2,1-4H3;2-8H2,1H3/q+1;.
What are the key properties of fluoro octane-1-sulfonate;tetrapropylazanium?
fluoro octane-1-sulfonate;tetrapropylazanium has a molecular weight of 398.65 g/mol, XLogP of 6.02, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro octane-1-sulfonate;tetrapropylazanium is sourced from PubChem (CID 174418186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).