[2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C8H3F6IO6S2 — CID 102129048

IUPAC[2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F
InChIInChI=1S/C8H3F6IO6S2/c9-7(10,11)22(16,17)20-4-2-1-3-5(6(4)15)21-23(18,19)8(12,13)14/h1-3H
InChIKeyBAXAOBUWIHOQKG-UHFFFAOYSA-N
MW500.13 g/mol
LogP2.75
Rot. Bonds4

About [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 102129048) has the molecular formula C8H3F6IO6S2 and a molecular weight of 500.13 g/mol. Its IUPAC name is [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID102129048
Molecular FormulaC8H3F6IO6S2
Molecular Weight500.13 g/mol
Exact Mass499.83
IUPAC Name[2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F
InChIInChI=1S/C8H3F6IO6S2/c9-7(10,11)22(16,17)20-4-2-1-3-5(6(4)15)21-23(18,19)8(12,13)14/h1-3H
InChIKeyBAXAOBUWIHOQKG-UHFFFAOYSA-N
XLogP2.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.13
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 102129048) is [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F.
What is the InChIKey of [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is BAXAOBUWIHOQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F6IO6S2/c9-7(10,11)22(16,17)20-4-2-1-3-5(6(4)15)21-23(18,19)8(12,13)14/h1-3H.
What are the key properties of [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 500.13 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102129048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).