(4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate

C19H16FIO3S — CID 10528337

IUPAC(4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Fc1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H9FI.C7H8O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKYORZPXNBXVJJJ-UHFFFAOYSA-M
MW470.30 g/mol
LogP0.85
Rot. Bonds3

About (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate

(4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 10528337) has the molecular formula C19H16FIO3S and a molecular weight of 470.30 g/mol. Its IUPAC name is (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate
PubChem CID10528337
Molecular FormulaC19H16FIO3S
Molecular Weight470.30 g/mol
Exact Mass469.98
IUPAC Name(4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Fc1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H9FI.C7H8O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKYORZPXNBXVJJJ-UHFFFAOYSA-M
XLogP0.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 50.85
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 (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate (CID 10528337) is (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Fc1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is KYORZPXNBXVJJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9FI.C7H8O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate?
(4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 470.30 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 10528337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).