(2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate

C13H8Cl2F3IO3S — CID 19708102

IUPAC(2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate
SMILESClc1ccc([I+]c2ccccc2Cl)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H8Cl2I.CHF3O3S/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyMTBAZXOTDSPBRY-UHFFFAOYSA-M
MW499.08 g/mol
LogP1.17
Rot. Bonds2

About (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate

(2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate (PubChem CID 19708102) has the molecular formula C13H8Cl2F3IO3S and a molecular weight of 499.08 g/mol. Its IUPAC name is (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate
PubChem CID19708102
Molecular FormulaC13H8Cl2F3IO3S
Molecular Weight499.08 g/mol
Exact Mass497.86
IUPAC Name(2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate
SMILESClc1ccc([I+]c2ccccc2Cl)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H8Cl2I.CHF3O3S/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyMTBAZXOTDSPBRY-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

Diphenyliodonium trifluoromethanesulfonate
CID 2737137
(4-Iodophenyl)phenyliodonium triflate
CID 10076384
(4-Chlorophenyl)(phenyl)iodonium triflate
CID 11476812
Trifluoromethylsulfonyloxydiphenyliodine(III)
CID 12176265
[(4-Chlorophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046627
[(4-Iodophenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046629
Bis(4-chlorophenyl)iodonium trifluoromethanesulfonate
CID 22389797
[Bis(4-chlorophenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 145823891
Bis(4-chlorophenyl)iodanium hydrogen sulfate
CID 22728579
CID 134846215
CID 134846215
[(3-Chlorophenyl)-cyano-lambda3-iodanyl] trifluoromethanesulfonate
CID 134878055
(3-Chlorophenyl)-cyanoiodanium;trifluoromethanesulfonate
CID 176442556

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate (CID 19708102) is (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate is Clc1ccc([I+]c2ccccc2Cl)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is MTBAZXOTDSPBRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8Cl2I.CHF3O3S/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate?
(2-chlorophenyl)-(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 (2-chlorophenyl)-(4-chlorophenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 19708102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).