bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H8Cl2F9IO3S — CID 22593395

IUPACbis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8Cl2I.C4HF9O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-8H;(H,14,15,16)/q+1;/p-1
InChIKeyZHSBNCQTQFXTFS-UHFFFAOYSA-M
MW649.10 g/mol
LogP3.08
Rot. Bonds5

About bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22593395) has the molecular formula C16H8Cl2F9IO3S and a molecular weight of 649.10 g/mol. Its IUPAC name is bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22593395
Molecular FormulaC16H8Cl2F9IO3S
Molecular Weight649.10 g/mol
Exact Mass647.85
IUPAC Namebis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8Cl2I.C4HF9O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-8H;(H,14,15,16)/q+1;/p-1
InChIKeyZHSBNCQTQFXTFS-UHFFFAOYSA-M
XLogP3.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.10
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diphenyliodanium nonafluorobutane-1-sulfonate
CID 16216934
(4-Chlorophenyl)(phenyl)iodonium triflate
CID 11476812
[(4-Chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046627
Bis(4-chlorophenyl)iodonium trifluoromethanesulfonate
CID 22389797
[Bis(4-chlorophenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 145823891
Diphenyliodanium tridecafluorohexane-1-sulfonate
CID 165362326
[(3-Chlorophenyl)-cyano-lambda3-iodanyl] trifluoromethanesulfonate
CID 134878055
(Z)-2-methylbut-1-en-1-yl-(3,5-dichlorophenyl)iodonium trifluoromethanesulfonate
CID 139058451
(3-Chlorophenyl)-cyanoiodanium;trifluoromethanesulfonate
CID 176442556
(2,6-Dichlorophenyl)-phenyliodanium;trifluoromethanesulfonate
CID 177855692
2-Chlorophenyl-4-chlorophenyliodonium triflate
CID 19708102
Diphenyliodanium;1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 21881076

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22593395) is bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Clc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZHSBNCQTQFXTFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8Cl2I.C4HF9O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-8H;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 649.10 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22593395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).