(4-iodophenyl) trifluoromethanesulfonate

C7H4F3IO3S — CID 10736693

IUPAC(4-iodophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C7H4F3IO3S/c8-7(9,10)15(12,13)14-6-3-1-5(11)2-4-6/h1-4H
InChIKeyPUSVLEDDCGLWNP-UHFFFAOYSA-N
MW352.07 g/mol
LogP2.52
Rot. Bonds2

About (4-iodophenyl) trifluoromethanesulfonate

(4-iodophenyl) trifluoromethanesulfonate (PubChem CID 10736693) has the molecular formula C7H4F3IO3S and a molecular weight of 352.07 g/mol. Its IUPAC name is (4-iodophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-iodophenyl) trifluoromethanesulfonate
PubChem CID10736693
Molecular FormulaC7H4F3IO3S
Molecular Weight352.07 g/mol
Exact Mass351.89
IUPAC Name(4-iodophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C7H4F3IO3S/c8-7(9,10)15(12,13)14-6-3-1-5(11)2-4-6/h1-4H
InChIKeyPUSVLEDDCGLWNP-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-iodophenyl) trifluoromethanesulfonate?
The IUPAC name of (4-iodophenyl) trifluoromethanesulfonate (CID 10736693) is (4-iodophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-iodophenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-iodophenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of (4-iodophenyl) trifluoromethanesulfonate?
The InChIKey is PUSVLEDDCGLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3IO3S/c8-7(9,10)15(12,13)14-6-3-1-5(11)2-4-6/h1-4H.
What are the key properties of (4-iodophenyl) trifluoromethanesulfonate?
(4-iodophenyl) trifluoromethanesulfonate has a molecular weight of 352.07 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10736693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).