7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate

C9H14F6O6S2 — CID 15815069

IUPAC7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O6S2/c10-8(11,12)22(16,17)20-6-4-2-1-3-5-7-21-23(18,19)9(13,14)15/h1-7H2
InChIKeyDJXXWXLKPIQJAP-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.67
Rot. Bonds10

About 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate

7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate (PubChem CID 15815069) has the molecular formula C9H14F6O6S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate.

Molecular Properties

Compound Name7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate
PubChem CID15815069
Molecular FormulaC9H14F6O6S2
Molecular Weight396.33 g/mol
Exact Mass396.01
IUPAC Name7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O6S2/c10-8(11,12)22(16,17)20-6-4-2-1-3-5-7-21-23(18,19)9(13,14)15/h1-7H2
InChIKeyDJXXWXLKPIQJAP-UHFFFAOYSA-N
XLogP2.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
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': '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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate
CID 11016909
6-(Trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
CID 15815068
Trifluoromethanesulfonic acid 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 11294899
10-(Trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
CID 12642205
1-(Trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate
CID 10960565
1,2-Bis(trifluoromethylsulfonyloxy)heptane
CID 15496692
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl trifluoromethanesulfonate
CID 134877808
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl trifluoromethanesulfonate
CID 15851584
16-(Trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate
CID 10962397
Heptyl trifluoromethanesulfonate
CID 11299630
1-(Trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
CID 11407975
1-Methanesulfonyloxy-5,5,6,6,7,7,8,8,8-nonafluorooctane
CID 12015788

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate?
The IUPAC name of 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate (CID 15815069) is 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate.
What is the SMILES notation for 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate?
The canonical SMILES for 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate is O=S(=O)(OCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate?
The InChIKey is DJXXWXLKPIQJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O6S2/c10-8(11,12)22(16,17)20-6-4-2-1-3-5-7-21-23(18,19)9(13,14)15/h1-7H2.
What are the key properties of 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate?
7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate has a molecular weight of 396.33 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate is sourced from PubChem (CID 15815069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).