trifluoromethylsulfonyl 2-iodosylbenzoate

C8H4F3IO5S — CID 162393190

IUPACtrifluoromethylsulfonyl 2-iodosylbenzoate
SMILESO=Ic1ccccc1C(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4F3IO5S/c9-8(10,11)18(15,16)17-7(13)5-3-1-2-4-6(5)12-14/h1-4H
InChIKeyVGTPQRHHSXTXCY-UHFFFAOYSA-N
MW396.08 g/mol
LogP2.18
Rot. Bonds3

About trifluoromethylsulfonyl 2-iodosylbenzoate

trifluoromethylsulfonyl 2-iodosylbenzoate (PubChem CID 162393190) has the molecular formula C8H4F3IO5S and a molecular weight of 396.08 g/mol. Its IUPAC name is trifluoromethylsulfonyl 2-iodosylbenzoate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 2-iodosylbenzoate
PubChem CID162393190
Molecular FormulaC8H4F3IO5S
Molecular Weight396.08 g/mol
Exact Mass395.88
IUPAC Nametrifluoromethylsulfonyl 2-iodosylbenzoate
SMILESO=Ic1ccccc1C(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4F3IO5S/c9-8(10,11)18(15,16)17-7(13)5-3-1-2-4-6(5)12-14/h1-4H
InChIKeyVGTPQRHHSXTXCY-UHFFFAOYSA-N
XLogP2.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 trifluoromethylsulfonyl 2-iodosylbenzoate?
The IUPAC name of trifluoromethylsulfonyl 2-iodosylbenzoate (CID 162393190) is trifluoromethylsulfonyl 2-iodosylbenzoate.
What is the SMILES notation for trifluoromethylsulfonyl 2-iodosylbenzoate?
The canonical SMILES for trifluoromethylsulfonyl 2-iodosylbenzoate is O=Ic1ccccc1C(=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl 2-iodosylbenzoate?
The InChIKey is VGTPQRHHSXTXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IO5S/c9-8(10,11)18(15,16)17-7(13)5-3-1-2-4-6(5)12-14/h1-4H.
What are the key properties of trifluoromethylsulfonyl 2-iodosylbenzoate?
trifluoromethylsulfonyl 2-iodosylbenzoate has a molecular weight of 396.08 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 2-iodosylbenzoate is sourced from PubChem (CID 162393190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).