tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium

C31H67FNO3S+ — CID 175529252

IUPACtetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCF.CC[N+](CC)(CC)CC
InChIInChI=1S/C23H47FO3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-27-28(25,26)23-20-17-14-11-12-15-18-21-24;1-5-9(6-2,7-3)8-4/h2-23H2,1H3;5-8H2,1-4H3/q;+1
InChIKeyGYPNRMKCESGRCX-UHFFFAOYSA-N
MW552.95 g/mol
LogP9.62
Rot. Bonds27

About tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium

tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium (PubChem CID 175529252) has the molecular formula C31H67FNO3S+ and a molecular weight of 552.95 g/mol. Its IUPAC name is tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Nametetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
PubChem CID175529252
Molecular FormulaC31H67FNO3S+
Molecular Weight552.95 g/mol
Exact Mass552.48
IUPAC Nametetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCF.CC[N+](CC)(CC)CC
InChIInChI=1S/C23H47FO3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-27-28(25,26)23-20-17-14-11-12-15-18-21-24;1-5-9(6-2,7-3)8-4/h2-23H2,1H3;5-8H2,1-4H3/q;+1
InChIKeyGYPNRMKCESGRCX-UHFFFAOYSA-N
XLogP9.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 59.62
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_1', 'substructure': 'N/A'}

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Related Compounds

henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
azane;undecyl 7-fluoroheptane-1-sulfonate
CID 175157459
azane;octadecyl 10-fluorodecane-1-sulfonate
CID 175159636
azane;undecyl 12-fluorododecane-1-sulfonate
CID 175529335
azane;henicosyl 10-fluorodecane-1-sulfonate
CID 175528920
N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate
CID 175161687
N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate
CID 175528853
hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine
CID 175529357
N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate
CID 175528695
CID 87587825
CID 87587825

Frequently Asked Questions

What is the IUPAC name of tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium?
The IUPAC name of tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium (CID 175529252) is tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium?
The canonical SMILES for tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium is CCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCF.CC[N+](CC)(CC)CC.
What is the InChIKey of tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium?
The InChIKey is GYPNRMKCESGRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47FO3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-27-28(25,26)23-20-17-14-11-12-15-18-21-24;1-5-9(6-2,7-3)8-4/h2-23H2,1H3;5-8H2,1-4H3/q;+1.
What are the key properties of tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium?
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium has a molecular weight of 552.95 g/mol, XLogP of 9.62, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 175529252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).