[bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate

C18H13F2IO3S — CID 140545202

IUPAC[bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate
SMILESO=S(=O)(OI(c1ccccc1F)c1ccccc1F)c1ccccc1
InChIInChI=1S/C18H13F2IO3S/c19-15-10-4-6-12-17(15)21(18-13-7-5-11-16(18)20)24-25(22,23)14-8-2-1-3-9-14/h1-13H
InChIKeyWEPZCDAGRLLIRH-UHFFFAOYSA-N
MW474.27 g/mol
LogP4.83
Rot. Bonds5

About [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate

[bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate (PubChem CID 140545202) has the molecular formula C18H13F2IO3S and a molecular weight of 474.27 g/mol. Its IUPAC name is [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate.

Molecular Properties

Compound Name[bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate
PubChem CID140545202
Molecular FormulaC18H13F2IO3S
Molecular Weight474.27 g/mol
Exact Mass473.96
IUPAC Name[bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate
SMILESO=S(=O)(OI(c1ccccc1F)c1ccccc1F)c1ccccc1
InChIInChI=1S/C18H13F2IO3S/c19-15-10-4-6-12-17(15)21(18-13-7-5-11-16(18)20)24-25(22,23)14-8-2-1-3-9-14/h1-13H
InChIKeyWEPZCDAGRLLIRH-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate?
The IUPAC name of [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate (CID 140545202) is [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate.
What is the SMILES notation for [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate?
The canonical SMILES for [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate is O=S(=O)(OI(c1ccccc1F)c1ccccc1F)c1ccccc1.
What is the InChIKey of [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate?
The InChIKey is WEPZCDAGRLLIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2IO3S/c19-15-10-4-6-12-17(15)21(18-13-7-5-11-16(18)20)24-25(22,23)14-8-2-1-3-9-14/h1-13H.
What are the key properties of [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate?
[bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate has a molecular weight of 474.27 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-fluorophenyl)-λ3-iodanyl] benzenesulfonate is sourced from PubChem (CID 140545202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).