2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate

C7H8F9NO8S3 — CID 11081630

IUPAC2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCN(CCOS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F9NO8S3/c8-5(9,10)26(18,19)17(1-3-24-27(20,21)6(11,12)13)2-4-25-28(22,23)7(14,15)16/h1-4H2
InChIKeyGLFIVDFAVCQLHX-UHFFFAOYSA-N
MW501.32 g/mol
LogP0.87
Rot. Bonds9

About 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate

2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate (PubChem CID 11081630) has the molecular formula C7H8F9NO8S3 and a molecular weight of 501.32 g/mol. Its IUPAC name is 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate
PubChem CID11081630
Molecular FormulaC7H8F9NO8S3
Molecular Weight501.32 g/mol
Exact Mass500.93
IUPAC Name2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCN(CCOS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F9NO8S3/c8-5(9,10)26(18,19)17(1-3-24-27(20,21)6(11,12)13)2-4-25-28(22,23)7(14,15)16/h1-4H2
InChIKeyGLFIVDFAVCQLHX-UHFFFAOYSA-N
XLogP0.87
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate (CID 11081630) is 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate is O=S(=O)(OCCN(CCOS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate?
The InChIKey is GLFIVDFAVCQLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F9NO8S3/c8-5(9,10)26(18,19)17(1-3-24-27(20,21)6(11,12)13)2-4-25-28(22,23)7(14,15)16/h1-4H2.
What are the key properties of 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate?
2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate has a molecular weight of 501.32 g/mol, XLogP of 0.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[trifluoromethylsulfonyl-[2-(trifluoromethylsulfonyloxy)ethyl]amino]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 11081630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).