[(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate

C13H9ClF3IO3S — CID 15046627

IUPAC[(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H9ClF3IO3S/c14-10-6-8-12(9-7-10)18(11-4-2-1-3-5-11)21-22(19,20)13(15,16)17/h1-9H
InChIKeyOUCAGRNEFPTZIJ-UHFFFAOYSA-N
MW464.63 g/mol
LogP4.67
Rot. Bonds4

About [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate

[(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate (PubChem CID 15046627) has the molecular formula C13H9ClF3IO3S and a molecular weight of 464.63 g/mol. Its IUPAC name is [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
PubChem CID15046627
Molecular FormulaC13H9ClF3IO3S
Molecular Weight464.63 g/mol
Exact Mass463.90
IUPAC Name[(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H9ClF3IO3S/c14-10-6-8-12(9-7-10)18(11-4-2-1-3-5-11)21-22(19,20)13(15,16)17/h1-9H
InChIKeyOUCAGRNEFPTZIJ-UHFFFAOYSA-N
XLogP4.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate (CID 15046627) is [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(c1ccccc1)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate?
The InChIKey is OUCAGRNEFPTZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3IO3S/c14-10-6-8-12(9-7-10)18(11-4-2-1-3-5-11)21-22(19,20)13(15,16)17/h1-9H.
What are the key properties of [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate?
[(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate has a molecular weight of 464.63 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15046627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).