tetradecyl trifluoromethanesulfonate

C15H29F3O3S — CID 11078519

IUPACtetradecyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-22(19,20)15(16,17)18/h2-14H2,1H3
InChIKeyBJKCECIIUBWEEV-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.55
Rot. Bonds14

About tetradecyl trifluoromethanesulfonate

tetradecyl trifluoromethanesulfonate (PubChem CID 11078519) has the molecular formula C15H29F3O3S and a molecular weight of 346.46 g/mol. Its IUPAC name is tetradecyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametetradecyl trifluoromethanesulfonate
PubChem CID11078519
Molecular FormulaC15H29F3O3S
Molecular Weight346.46 g/mol
Exact Mass346.18
IUPAC Nametetradecyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-22(19,20)15(16,17)18/h2-14H2,1H3
InChIKeyBJKCECIIUBWEEV-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.55
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 tetradecyl trifluoromethanesulfonate?
The IUPAC name of tetradecyl trifluoromethanesulfonate (CID 11078519) is tetradecyl trifluoromethanesulfonate.
What is the SMILES notation for tetradecyl trifluoromethanesulfonate?
The canonical SMILES for tetradecyl trifluoromethanesulfonate is CCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of tetradecyl trifluoromethanesulfonate?
The InChIKey is BJKCECIIUBWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-22(19,20)15(16,17)18/h2-14H2,1H3.
What are the key properties of tetradecyl trifluoromethanesulfonate?
tetradecyl trifluoromethanesulfonate has a molecular weight of 346.46 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl trifluoromethanesulfonate is sourced from PubChem (CID 11078519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).