(4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate

C14H8BrF6IO6S2 — CID 175669663

IUPAC(4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1[I+]c1ccc(Br)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8BrF3IO3S.CHF3O3S/c14-9-5-7-10(8-6-9)18-11-3-1-2-4-12(11)21-22(19,20)13(15,16)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyLMJYBZOONIXXHC-UHFFFAOYSA-M
MW657.14 g/mol
LogP0.86
Rot. Bonds4

About (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate

(4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate (PubChem CID 175669663) has the molecular formula C14H8BrF6IO6S2 and a molecular weight of 657.14 g/mol. Its IUPAC name is (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate
PubChem CID175669663
Molecular FormulaC14H8BrF6IO6S2
Molecular Weight657.14 g/mol
Exact Mass655.79
IUPAC Name(4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1[I+]c1ccc(Br)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8BrF3IO3S.CHF3O3S/c14-9-5-7-10(8-6-9)18-11-3-1-2-4-12(11)21-22(19,20)13(15,16)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyLMJYBZOONIXXHC-UHFFFAOYSA-M
XLogP0.86
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.14
LogP ≤ 50.86
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate?
The IUPAC name of (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate (CID 175669663) is (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate?
The canonical SMILES for (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1[I+]c1ccc(Br)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate?
The InChIKey is LMJYBZOONIXXHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8BrF3IO3S.CHF3O3S/c14-9-5-7-10(8-6-9)18-11-3-1-2-4-12(11)21-22(19,20)13(15,16)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate?
(4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate has a molecular weight of 657.14 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 175669663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).