5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate

C7H10F6O6S2 — CID 12642206

IUPAC5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c8-6(9,10)20(14,15)18-4-2-1-3-5-19-21(16,17)7(11,12)13/h1-5H2
InChIKeyZBJYWACAEPZOAL-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.89
Rot. Bonds8

About 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate

5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate (PubChem CID 12642206) has the molecular formula C7H10F6O6S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
PubChem CID12642206
Molecular FormulaC7H10F6O6S2
Molecular Weight368.27 g/mol
Exact Mass367.98
IUPAC Name5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c8-6(9,10)20(14,15)18-4-2-1-3-5-19-21(16,17)7(11,12)13/h1-5H2
InChIKeyZBJYWACAEPZOAL-UHFFFAOYSA-N
XLogP1.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.89
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

Butane-1,4-diyl bis(trifluoromethanesulfonate)
CID 11002703
6-(Trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
CID 15815068
N-[(2,2,3,3,4,4,5,5-octafluoropentyloxy)sulfinyl]-trifluoromethanesulfonamide
CID 129755823
2,2,3,3,4,4-Hexafluoro-5-methoxypentyl trifluoromethanesulfonate
CID 15789469
4,4,5,5,5-Pentafluoropentyl trifluoromethanesulfonate
CID 86612567
1-(Trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
CID 87806475
[2,2,3,3,4,4,5,5-Octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
4-(Trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
CID 89439907
Pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 90419539
(3,3-Difluoro-5-methylsulfonyloxypentyl) methanesulfonate
CID 129138612
CID 161642888
CID 161642888
3,3-Difluoropentyl trifluoromethanesulfonate
CID 165088572

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate?
The IUPAC name of 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate (CID 12642206) is 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate.
What is the SMILES notation for 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate?
The canonical SMILES for 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate is O=S(=O)(OCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate?
The InChIKey is ZBJYWACAEPZOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O6S2/c8-6(9,10)20(14,15)18-4-2-1-3-5-19-21(16,17)7(11,12)13/h1-5H2.
What are the key properties of 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate?
5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate has a molecular weight of 368.27 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate is sourced from PubChem (CID 12642206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).