bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate

C19H12Cl2F3IO3S — CID 22389838

IUPACbis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8Cl2I.C7H5F3O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-8H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyOIBDPDHPJMUPEL-UHFFFAOYSA-M
MW575.17 g/mol
LogP2.73
Rot. Bonds3

About bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate

bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22389838) has the molecular formula C19H12Cl2F3IO3S and a molecular weight of 575.17 g/mol. Its IUPAC name is bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22389838
Molecular FormulaC19H12Cl2F3IO3S
Molecular Weight575.17 g/mol
Exact Mass573.89
IUPAC Namebis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8Cl2I.C7H5F3O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-8H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyOIBDPDHPJMUPEL-UHFFFAOYSA-M
XLogP2.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate (CID 22389838) is bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate is Clc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is OIBDPDHPJMUPEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8Cl2I.C7H5F3O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-8H;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate?
bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 575.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)iodanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22389838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).