[5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C14H6F7IO6S2 — CID 132606110

IUPAC[5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc(F)cc2)cc(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F
InChIInChI=1S/C14H6F7IO6S2/c15-9-3-1-7(2-4-9)8-5-10(27-29(23,24)13(16,17)18)12(22)11(6-8)28-30(25,26)14(19,20)21/h1-6H
InChIKeyYEFMAXVKRBBFKX-UHFFFAOYSA-N
MW594.22 g/mol
LogP4.55
Rot. Bonds5

About [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 132606110) has the molecular formula C14H6F7IO6S2 and a molecular weight of 594.22 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID132606110
Molecular FormulaC14H6F7IO6S2
Molecular Weight594.22 g/mol
Exact Mass593.85
IUPAC Name[5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc(F)cc2)cc(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F
InChIInChI=1S/C14H6F7IO6S2/c15-9-3-1-7(2-4-9)8-5-10(27-29(23,24)13(16,17)18)12(22)11(6-8)28-30(25,26)14(19,20)21/h1-6H
InChIKeyYEFMAXVKRBBFKX-UHFFFAOYSA-N
XLogP4.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.22
LogP ≤ 54.55
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 [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 132606110) is [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccc(F)cc2)cc(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F.
What is the InChIKey of [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is YEFMAXVKRBBFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F7IO6S2/c15-9-3-1-7(2-4-9)8-5-10(27-29(23,24)13(16,17)18)12(22)11(6-8)28-30(25,26)14(19,20)21/h1-6H.
What are the key properties of [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 594.22 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 132606110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).