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

C15H9F6IO6S2 — CID 134846292

IUPAC[4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F
InChIInChI=1S/C15H9F6IO6S2/c16-14(17,18)29(23,24)27-11-7-6-10(8-9-4-2-1-3-5-9)13(12(11)22)28-30(25,26)15(19,20)21/h1-7H,8H2
InChIKeyLNYQAHJEODHQKO-UHFFFAOYSA-N
MW590.26 g/mol
LogP4.34
Rot. Bonds6

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

[4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 134846292) has the molecular formula C15H9F6IO6S2 and a molecular weight of 590.26 g/mol. Its IUPAC name is [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID134846292
Molecular FormulaC15H9F6IO6S2
Molecular Weight590.26 g/mol
Exact Mass589.88
IUPAC Name[4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F
InChIInChI=1S/C15H9F6IO6S2/c16-14(17,18)29(23,24)27-11-7-6-10(8-9-4-2-1-3-5-9)13(12(11)22)28-30(25,26)15(19,20)21/h1-7H,8H2
InChIKeyLNYQAHJEODHQKO-UHFFFAOYSA-N
XLogP4.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.26
LogP ≤ 54.34
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 [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 134846292) is [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Cc2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F.
What is the InChIKey of [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is LNYQAHJEODHQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6IO6S2/c16-14(17,18)29(23,24)27-11-7-6-10(8-9-4-2-1-3-5-9)13(12(11)22)28-30(25,26)15(19,20)21/h1-7H,8H2.
What are the key properties of [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 590.26 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134846292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).