1-fluorotridecane-1-sulfonate;tetraethylazanium

C21H46FNO3S — CID 175169850

IUPAC1-fluorotridecane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCCCCC(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C13H27FO3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)18(15,16)17;1-5-9(6-2,7-3)8-4/h13H,2-12H2,1H3,(H,15,16,17);5-8H2,1-4H3/q;+1/p-1
InChIKeyFRMWSBXKAGGUPT-UHFFFAOYSA-M
MW411.67 g/mol
LogP6.02
Rot. Bonds16

About 1-fluorotridecane-1-sulfonate;tetraethylazanium

1-fluorotridecane-1-sulfonate;tetraethylazanium (PubChem CID 175169850) has the molecular formula C21H46FNO3S and a molecular weight of 411.67 g/mol. Its IUPAC name is 1-fluorotridecane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1-fluorotridecane-1-sulfonate;tetraethylazanium
PubChem CID175169850
Molecular FormulaC21H46FNO3S
Molecular Weight411.67 g/mol
Exact Mass411.32
IUPAC Name1-fluorotridecane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCCCCC(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C13H27FO3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)18(15,16)17;1-5-9(6-2,7-3)8-4/h13H,2-12H2,1H3,(H,15,16,17);5-8H2,1-4H3/q;+1/p-1
InChIKeyFRMWSBXKAGGUPT-UHFFFAOYSA-M
XLogP6.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate
CID 141492364
tetraethylazanium;1,10,10,10-tetrafluorodecane-1-sulfonate
CID 141491935
tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate
CID 141492644
octadecyl 1-fluorodecane-1-sulfonate;tetraethylazanium
CID 175529132
tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
CID 175529449
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
cesium 1-fluorobutane-1-sulfonate
CID 141058124
2,9-difluorononane-1-sulfonate;tetraethylazanium
CID 134207269
dodecane-1-sulfonate;tetraethylazanium
CID 88607705
tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
CID 134207029
tridecane-6-sulfonate
CID 140615797
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184

Frequently Asked Questions

What is the IUPAC name of 1-fluorotridecane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1-fluorotridecane-1-sulfonate;tetraethylazanium (CID 175169850) is 1-fluorotridecane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1-fluorotridecane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1-fluorotridecane-1-sulfonate;tetraethylazanium is CCCCCCCCCCCCC(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of 1-fluorotridecane-1-sulfonate;tetraethylazanium?
The InChIKey is FRMWSBXKAGGUPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27FO3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)18(15,16)17;1-5-9(6-2,7-3)8-4/h13H,2-12H2,1H3,(H,15,16,17);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 1-fluorotridecane-1-sulfonate;tetraethylazanium?
1-fluorotridecane-1-sulfonate;tetraethylazanium has a molecular weight of 411.67 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 1-fluorotridecane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 175169850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).