16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate

C18H32F6O6S2 — CID 10962397

IUPAC16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H32F6O6S2/c19-17(20,21)31(25,26)29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-30-32(27,28)18(22,23)24/h1-16H2
InChIKeyIBIJJFUAJFKEMU-UHFFFAOYSA-N
MW522.57 g/mol
LogP6.18
Rot. Bonds19

About 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate

16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate (PubChem CID 10962397) has the molecular formula C18H32F6O6S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate.

Molecular Properties

Compound Name16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate
PubChem CID10962397
Molecular FormulaC18H32F6O6S2
Molecular Weight522.57 g/mol
Exact Mass522.15
IUPAC Name16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H32F6O6S2/c19-17(20,21)31(25,26)29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-30-32(27,28)18(22,23)24/h1-16H2
InChIKeyIBIJJFUAJFKEMU-UHFFFAOYSA-N
XLogP6.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate?
The IUPAC name of 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate (CID 10962397) is 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate.
What is the SMILES notation for 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate?
The canonical SMILES for 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate is O=S(=O)(OCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate?
The InChIKey is IBIJJFUAJFKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F6O6S2/c19-17(20,21)31(25,26)29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-30-32(27,28)18(22,23)24/h1-16H2.
What are the key properties of 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate?
16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate has a molecular weight of 522.57 g/mol, XLogP of 6.18, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate is sourced from PubChem (CID 10962397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).