bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate

C18H8Cl2F5IO3S — CID 22389958

IUPACbis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8Cl2I.C6HF5O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-8H;(H,12,13,14)/q+1;/p-1
InChIKeyZVTCMJHJERKZOM-UHFFFAOYSA-M
MW597.13 g/mol
LogP2.41
Rot. Bonds3

About bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate

bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 22389958) has the molecular formula C18H8Cl2F5IO3S and a molecular weight of 597.13 g/mol. Its IUPAC name is bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Namebis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID22389958
Molecular FormulaC18H8Cl2F5IO3S
Molecular Weight597.13 g/mol
Exact Mass595.85
IUPAC Namebis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8Cl2I.C6HF5O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-8H;(H,12,13,14)/q+1;/p-1
InChIKeyZVTCMJHJERKZOM-UHFFFAOYSA-M
XLogP2.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.13
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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;2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate (CID 22389958) is bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate is Clc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is ZVTCMJHJERKZOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8Cl2I.C6HF5O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-8H;(H,12,13,14)/q+1;/p-1.
What are the key properties of bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate?
bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 597.13 g/mol, XLogP of 2.41, 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;2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 22389958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).