11-bromoundecyl trifluoromethanesulfonate

C12H22BrF3O3S — CID 135074195

IUPAC11-bromoundecyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCCCCCCBr)C(F)(F)F
InChIInChI=1S/C12H22BrF3O3S/c13-10-8-6-4-2-1-3-5-7-9-11-19-20(17,18)12(14,15)16/h1-11H2
InChIKeyOZDWZIPBTOLNEZ-UHFFFAOYSA-N
MW383.27 g/mol
LogP4.76
Rot. Bonds12

About 11-bromoundecyl trifluoromethanesulfonate

11-bromoundecyl trifluoromethanesulfonate (PubChem CID 135074195) has the molecular formula C12H22BrF3O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is 11-bromoundecyl trifluoromethanesulfonate.

Molecular Properties

Compound Name11-bromoundecyl trifluoromethanesulfonate
PubChem CID135074195
Molecular FormulaC12H22BrF3O3S
Molecular Weight383.27 g/mol
Exact Mass382.04
IUPAC Name11-bromoundecyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCCCCCCBr)C(F)(F)F
InChIInChI=1S/C12H22BrF3O3S/c13-10-8-6-4-2-1-3-5-7-9-11-19-20(17,18)12(14,15)16/h1-11H2
InChIKeyOZDWZIPBTOLNEZ-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 11-bromoundecyl trifluoromethanesulfonate?
The IUPAC name of 11-bromoundecyl trifluoromethanesulfonate (CID 135074195) is 11-bromoundecyl trifluoromethanesulfonate.
What is the SMILES notation for 11-bromoundecyl trifluoromethanesulfonate?
The canonical SMILES for 11-bromoundecyl trifluoromethanesulfonate is O=S(=O)(OCCCCCCCCCCCBr)C(F)(F)F.
What is the InChIKey of 11-bromoundecyl trifluoromethanesulfonate?
The InChIKey is OZDWZIPBTOLNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrF3O3S/c13-10-8-6-4-2-1-3-5-7-9-11-19-20(17,18)12(14,15)16/h1-11H2.
What are the key properties of 11-bromoundecyl trifluoromethanesulfonate?
11-bromoundecyl trifluoromethanesulfonate has a molecular weight of 383.27 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromoundecyl trifluoromethanesulfonate is sourced from PubChem (CID 135074195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).