bis(4-chlorophenyl)iodanium;hydrogen sulfate

C12H9Cl2IO4S — CID 22728579

IUPACbis(4-chlorophenyl)iodanium;hydrogen sulfate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])O
InChIInChI=1S/C12H8Cl2I.H2O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-5(2,3)4/h1-8H;(H2,1,2,3,4)/q+1;/p-1
InChIKeyWAXYPNMVLWZYQP-UHFFFAOYSA-M
MW447.08 g/mol
LogP0.13
Rot. Bonds2

About bis(4-chlorophenyl)iodanium;hydrogen sulfate

bis(4-chlorophenyl)iodanium;hydrogen sulfate (PubChem CID 22728579) has the molecular formula C12H9Cl2IO4S and a molecular weight of 447.08 g/mol. Its IUPAC name is bis(4-chlorophenyl)iodanium;hydrogen sulfate.

Molecular Properties

Compound Namebis(4-chlorophenyl)iodanium;hydrogen sulfate
PubChem CID22728579
Molecular FormulaC12H9Cl2IO4S
Molecular Weight447.08 g/mol
Exact Mass445.86
IUPAC Namebis(4-chlorophenyl)iodanium;hydrogen sulfate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])O
InChIInChI=1S/C12H8Cl2I.H2O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-5(2,3)4/h1-8H;(H2,1,2,3,4)/q+1;/p-1
InChIKeyWAXYPNMVLWZYQP-UHFFFAOYSA-M
XLogP0.13
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.08
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)iodanium;hydrogen sulfate?
The IUPAC name of bis(4-chlorophenyl)iodanium;hydrogen sulfate (CID 22728579) is bis(4-chlorophenyl)iodanium;hydrogen sulfate.
What is the SMILES notation for bis(4-chlorophenyl)iodanium;hydrogen sulfate?
The canonical SMILES for bis(4-chlorophenyl)iodanium;hydrogen sulfate is Clc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])O.
What is the InChIKey of bis(4-chlorophenyl)iodanium;hydrogen sulfate?
The InChIKey is WAXYPNMVLWZYQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8Cl2I.H2O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-5(2,3)4/h1-8H;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of bis(4-chlorophenyl)iodanium;hydrogen sulfate?
bis(4-chlorophenyl)iodanium;hydrogen sulfate has a molecular weight of 447.08 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)iodanium;hydrogen sulfate is sourced from PubChem (CID 22728579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).