tridecyl tridecane-1-sulfonate

C26H54O3S — CID 123645713

IUPACtridecyl tridecane-1-sulfonate
SMILESCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCC
InChIInChI=1S/C26H54O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-30(27,28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyPZNLXJCHXMMVPC-UHFFFAOYSA-N
MW446.78 g/mol
LogP8.95
Rot. Bonds25

About tridecyl tridecane-1-sulfonate

tridecyl tridecane-1-sulfonate (PubChem CID 123645713) has the molecular formula C26H54O3S and a molecular weight of 446.78 g/mol. Its IUPAC name is tridecyl tridecane-1-sulfonate.

Molecular Properties

Compound Nametridecyl tridecane-1-sulfonate
PubChem CID123645713
Molecular FormulaC26H54O3S
Molecular Weight446.78 g/mol
Exact Mass446.38
IUPAC Nametridecyl tridecane-1-sulfonate
SMILESCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCC
InChIInChI=1S/C26H54O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-30(27,28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyPZNLXJCHXMMVPC-UHFFFAOYSA-N
XLogP8.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 58.95
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

hexadecyl octane-1-sulfonate
CID 172859291
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
azane;henicosyl dodecane-1-sulfonate
CID 175159978
CID 87587825
CID 87587825
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
butyl pentane-1-sulfonate
CID 87956203
octyl propane-1-sulfonate
CID 19702367
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

Frequently Asked Questions

What is the IUPAC name of tridecyl tridecane-1-sulfonate?
The IUPAC name of tridecyl tridecane-1-sulfonate (CID 123645713) is tridecyl tridecane-1-sulfonate.
What is the SMILES notation for tridecyl tridecane-1-sulfonate?
The canonical SMILES for tridecyl tridecane-1-sulfonate is CCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCC.
What is the InChIKey of tridecyl tridecane-1-sulfonate?
The InChIKey is PZNLXJCHXMMVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-30(27,28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of tridecyl tridecane-1-sulfonate?
tridecyl tridecane-1-sulfonate has a molecular weight of 446.78 g/mol, XLogP of 8.95, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl tridecane-1-sulfonate is sourced from PubChem (CID 123645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).