[(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate

C8H4ClF3INO3S — CID 134878055

IUPAC[(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate
SMILESN#CI(OS(=O)(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C8H4ClF3INO3S/c9-6-2-1-3-7(4-6)13(5-14)17-18(15,16)8(10,11)12/h1-4H
InChIKeyOBAARXOZOQNXBQ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.28
Rot. Bonds3

About [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate

[(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134878055) has the molecular formula C8H4ClF3INO3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134878055
Molecular FormulaC8H4ClF3INO3S
Molecular Weight413.54 g/mol
Exact Mass412.86
IUPAC Name[(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate
SMILESN#CI(OS(=O)(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C8H4ClF3INO3S/c9-6-2-1-3-7(4-6)13(5-14)17-18(15,16)8(10,11)12/h1-4H
InChIKeyOBAARXOZOQNXBQ-UHFFFAOYSA-N
XLogP3.28
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate (CID 134878055) is [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate is N#CI(OS(=O)(=O)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is OBAARXOZOQNXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3INO3S/c9-6-2-1-3-7(4-6)13(5-14)17-18(15,16)8(10,11)12/h1-4H.
What are the key properties of [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate?
[(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 413.54 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-cyano-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134878055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).