bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate

C13H8Cl2F3IO3S — CID 22389797

IUPACbis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H8Cl2I.CHF3O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyFWNJUSYYKZFUQB-UHFFFAOYSA-M
MW499.08 g/mol
LogP1.17
Rot. Bonds2

About bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate

bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate (PubChem CID 22389797) has the molecular formula C13H8Cl2F3IO3S and a molecular weight of 499.08 g/mol. Its IUPAC name is bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
PubChem CID22389797
Molecular FormulaC13H8Cl2F3IO3S
Molecular Weight499.08 g/mol
Exact Mass497.86
IUPAC Namebis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
SMILESClc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H8Cl2I.CHF3O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyFWNJUSYYKZFUQB-UHFFFAOYSA-M
XLogP1.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.08
LogP ≤ 51.17
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22389958
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
(4-chlorophenyl)-imino-oxo-(trifluoromethyl)-lambda6-sulfane
CID 15587414
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 21343464
bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 159627651
bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22593445
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate (CID 22389797) is bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate is Clc1ccc([I+]c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is FWNJUSYYKZFUQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8Cl2I.CHF3O3S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate?
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 499.08 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 22389797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).