6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate

C8H12F6O6S2 — CID 15815068

IUPAC6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c9-7(10,11)21(15,16)19-5-3-1-2-4-6-20-22(17,18)8(12,13)14/h1-6H2
InChIKeyNNKKZYIFKHHQOA-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.28
Rot. Bonds9

About 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate

6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate (PubChem CID 15815068) has the molecular formula C8H12F6O6S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate.

Molecular Properties

Compound Name6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
PubChem CID15815068
Molecular FormulaC8H12F6O6S2
Molecular Weight382.30 g/mol
Exact Mass382.00
IUPAC Name6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c9-7(10,11)21(15,16)19-5-3-1-2-4-6-20-22(17,18)8(12,13)14/h1-6H2
InChIKeyNNKKZYIFKHHQOA-UHFFFAOYSA-N
XLogP2.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.28
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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Related Compounds

3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate
CID 22465757
5-(Trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
CID 12642206
Methanesulfonic acid, trifluoro-, hexyl ester
CID 10889835
10-(Trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
CID 12642205
1,2-Bis(trifluoromethylsulfonyloxy)hexane
CID 11079474
1-Methanesulfonyloxy-5,5,6,6,6-pentafluorohexane
CID 12017060
7-(Trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate
CID 15815069
Hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995475
6-Ethoxy-2,2,3,3,4,4,5,5-octafluorohexyl trifluoromethanesulfonate
CID 20082761
(1,2,2,3,3-Pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate
CID 54384896
(1,1,2,2,3,3-Hexafluoro-3-hexoxypropyl) trifluoromethanesulfonate
CID 88161041
2-[2-(1,2,2,3,3,4,4,5,5,6,6,6-Dodecafluorohexoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 88340951

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The IUPAC name of 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate (CID 15815068) is 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate.
What is the SMILES notation for 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The canonical SMILES for 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate is O=S(=O)(OCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The InChIKey is NNKKZYIFKHHQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O6S2/c9-7(10,11)21(15,16)19-5-3-1-2-4-6-20-22(17,18)8(12,13)14/h1-6H2.
What are the key properties of 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate has a molecular weight of 382.30 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate is sourced from PubChem (CID 15815068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).