dodecyl trifluoromethanesulfonate

C13H25F3O3S — CID 11056250

IUPACdodecyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)13(14,15)16/h2-12H2,1H3
InChIKeyXEWBVIFVNUJHAR-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.77
Rot. Bonds12

About dodecyl trifluoromethanesulfonate

dodecyl trifluoromethanesulfonate (PubChem CID 11056250) has the molecular formula C13H25F3O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is dodecyl trifluoromethanesulfonate.

Molecular Properties

Compound Namedodecyl trifluoromethanesulfonate
PubChem CID11056250
Molecular FormulaC13H25F3O3S
Molecular Weight318.40 g/mol
Exact Mass318.15
IUPAC Namedodecyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)13(14,15)16/h2-12H2,1H3
InChIKeyXEWBVIFVNUJHAR-UHFFFAOYSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.77
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl trifluoromethanesulfonate?
The IUPAC name of dodecyl trifluoromethanesulfonate (CID 11056250) is dodecyl trifluoromethanesulfonate.
What is the SMILES notation for dodecyl trifluoromethanesulfonate?
The canonical SMILES for dodecyl trifluoromethanesulfonate is CCCCCCCCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of dodecyl trifluoromethanesulfonate?
The InChIKey is XEWBVIFVNUJHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)13(14,15)16/h2-12H2,1H3.
What are the key properties of dodecyl trifluoromethanesulfonate?
dodecyl trifluoromethanesulfonate has a molecular weight of 318.40 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl trifluoromethanesulfonate is sourced from PubChem (CID 11056250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).