3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate

C9H14F6O6S2 — CID 89439711

IUPAC3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
SMILESCCCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O6S2/c1-3-4-5-7(21-23(18,19)9(13,14)15)6(2)20-22(16,17)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyTVOFLMZIBWFCIT-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.67
Rot. Bonds8

About 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate

3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate (PubChem CID 89439711) has the molecular formula C9H14F6O6S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
PubChem CID89439711
Molecular FormulaC9H14F6O6S2
Molecular Weight396.33 g/mol
Exact Mass396.01
IUPAC Name3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
SMILESCCCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O6S2/c1-3-4-5-7(21-23(18,19)9(13,14)15)6(2)20-22(16,17)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyTVOFLMZIBWFCIT-UHFFFAOYSA-N
XLogP2.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate (CID 89439711) is 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate is CCCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate?
The InChIKey is TVOFLMZIBWFCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O6S2/c1-3-4-5-7(21-23(18,19)9(13,14)15)6(2)20-22(16,17)8(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate?
3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate has a molecular weight of 396.33 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89439711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).