[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate

C8H5F6NO6S2 — CID 10937983

IUPAC[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate
SMILESO=S(=O)(ON(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F6NO6S2/c9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14/h1-5H
InChIKeyRKPPSVOVGJVAGU-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.06
Rot. Bonds5

About [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate

[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate (PubChem CID 10937983) has the molecular formula C8H5F6NO6S2 and a molecular weight of 389.25 g/mol. Its IUPAC name is [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate
PubChem CID10937983
Molecular FormulaC8H5F6NO6S2
Molecular Weight389.25 g/mol
Exact Mass388.95
IUPAC Name[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate
SMILESO=S(=O)(ON(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F6NO6S2/c9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14/h1-5H
InChIKeyRKPPSVOVGJVAGU-UHFFFAOYSA-N
XLogP2.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate?
The IUPAC name of [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate (CID 10937983) is [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate.
What is the SMILES notation for [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate?
The canonical SMILES for [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate is O=S(=O)(ON(OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate?
The InChIKey is RKPPSVOVGJVAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6NO6S2/c9-7(10,11)22(16,17)20-15(6-4-2-1-3-5-6)21-23(18,19)8(12,13)14/h1-5H.
What are the key properties of [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate?
[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate has a molecular weight of 389.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate is sourced from PubChem (CID 10937983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).