tridecyl 12-fluorododecane-1-sulfonate

C25H51FO3S — CID 175157147

IUPACtridecyl 12-fluorododecane-1-sulfonate
SMILESCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF
InChIInChI=1S/C25H51FO3S/c1-2-3-4-5-6-7-9-12-15-18-21-24-29-30(27,28)25-22-19-16-13-10-8-11-14-17-20-23-26/h2-25H2,1H3
InChIKeyQADJMYPQOLDMNT-UHFFFAOYSA-N
MW450.75 g/mol
LogP8.51
Rot. Bonds25

About tridecyl 12-fluorododecane-1-sulfonate

tridecyl 12-fluorododecane-1-sulfonate (PubChem CID 175157147) has the molecular formula C25H51FO3S and a molecular weight of 450.75 g/mol. Its IUPAC name is tridecyl 12-fluorododecane-1-sulfonate.

Molecular Properties

Compound Nametridecyl 12-fluorododecane-1-sulfonate
PubChem CID175157147
Molecular FormulaC25H51FO3S
Molecular Weight450.75 g/mol
Exact Mass450.35
IUPAC Nametridecyl 12-fluorododecane-1-sulfonate
SMILESCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF
InChIInChI=1S/C25H51FO3S/c1-2-3-4-5-6-7-9-12-15-18-21-24-29-30(27,28)25-22-19-16-13-10-8-11-14-17-20-23-26/h2-25H2,1H3
InChIKeyQADJMYPQOLDMNT-UHFFFAOYSA-N
XLogP8.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.51
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_1', 'substructure': 'N/A'}

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Related Compounds

henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
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
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252
tridecyl tridecane-1-sulfonate
CID 123645713

Frequently Asked Questions

What is the IUPAC name of tridecyl 12-fluorododecane-1-sulfonate?
The IUPAC name of tridecyl 12-fluorododecane-1-sulfonate (CID 175157147) is tridecyl 12-fluorododecane-1-sulfonate.
What is the SMILES notation for tridecyl 12-fluorododecane-1-sulfonate?
The canonical SMILES for tridecyl 12-fluorododecane-1-sulfonate is CCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.
What is the InChIKey of tridecyl 12-fluorododecane-1-sulfonate?
The InChIKey is QADJMYPQOLDMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51FO3S/c1-2-3-4-5-6-7-9-12-15-18-21-24-29-30(27,28)25-22-19-16-13-10-8-11-14-17-20-23-26/h2-25H2,1H3.
What are the key properties of tridecyl 12-fluorododecane-1-sulfonate?
tridecyl 12-fluorododecane-1-sulfonate has a molecular weight of 450.75 g/mol, XLogP of 8.51, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 12-fluorododecane-1-sulfonate is sourced from PubChem (CID 175157147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).