azane;undecyl 12-fluorododecane-1-sulfonate

C23H50FNO3S — CID 175529335

IUPACazane;undecyl 12-fluorododecane-1-sulfonate
SMILESCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.N
InChIInChI=1S/C23H47FO3S.H3N/c1-2-3-4-5-6-10-13-16-19-22-27-28(25,26)23-20-17-14-11-8-7-9-12-15-18-21-24;/h2-23H2,1H3;1H3
InChIKeyFMHHETXVQRXQKG-UHFFFAOYSA-N
MW439.72 g/mol
LogP7.90
Rot. Bonds23

About azane;undecyl 12-fluorododecane-1-sulfonate

azane;undecyl 12-fluorododecane-1-sulfonate (PubChem CID 175529335) has the molecular formula C23H50FNO3S and a molecular weight of 439.72 g/mol. Its IUPAC name is azane;undecyl 12-fluorododecane-1-sulfonate.

Molecular Properties

Compound Nameazane;undecyl 12-fluorododecane-1-sulfonate
PubChem CID175529335
Molecular FormulaC23H50FNO3S
Molecular Weight439.72 g/mol
Exact Mass439.35
IUPAC Nameazane;undecyl 12-fluorododecane-1-sulfonate
SMILESCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.N
InChIInChI=1S/C23H47FO3S.H3N/c1-2-3-4-5-6-10-13-16-19-22-27-28(25,26)23-20-17-14-11-8-7-9-12-15-18-21-24;/h2-23H2,1H3;1H3
InChIKeyFMHHETXVQRXQKG-UHFFFAOYSA-N
XLogP7.90
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.72
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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;henicosyl 10-fluorodecane-1-sulfonate
CID 175528920
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
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
azane;henicosyl dodecane-1-sulfonate
CID 175159978
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252

Frequently Asked Questions

What is the IUPAC name of azane;undecyl 12-fluorododecane-1-sulfonate?
The IUPAC name of azane;undecyl 12-fluorododecane-1-sulfonate (CID 175529335) is azane;undecyl 12-fluorododecane-1-sulfonate.
What is the SMILES notation for azane;undecyl 12-fluorododecane-1-sulfonate?
The canonical SMILES for azane;undecyl 12-fluorododecane-1-sulfonate is CCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.N.
What is the InChIKey of azane;undecyl 12-fluorododecane-1-sulfonate?
The InChIKey is FMHHETXVQRXQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47FO3S.H3N/c1-2-3-4-5-6-10-13-16-19-22-27-28(25,26)23-20-17-14-11-8-7-9-12-15-18-21-24;/h2-23H2,1H3;1H3.
What are the key properties of azane;undecyl 12-fluorododecane-1-sulfonate?
azane;undecyl 12-fluorododecane-1-sulfonate has a molecular weight of 439.72 g/mol, XLogP of 7.90, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;undecyl 12-fluorododecane-1-sulfonate is sourced from PubChem (CID 175529335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).