diphenyliodanium;4-fluorobenzenesulfonate

C18H14FIO3S — CID 22935103

IUPACdiphenyliodanium;4-fluorobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(F)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C6H5FO3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5-1-3-6(4-2-5)11(8,9)10/h1-10H;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyBHJOCDIGKBKFBY-UHFFFAOYSA-M
MW456.28 g/mol
LogP0.54
Rot. Bonds3

About diphenyliodanium;4-fluorobenzenesulfonate

diphenyliodanium;4-fluorobenzenesulfonate (PubChem CID 22935103) has the molecular formula C18H14FIO3S and a molecular weight of 456.28 g/mol. Its IUPAC name is diphenyliodanium;4-fluorobenzenesulfonate.

Molecular Properties

Compound Namediphenyliodanium;4-fluorobenzenesulfonate
PubChem CID22935103
Molecular FormulaC18H14FIO3S
Molecular Weight456.28 g/mol
Exact Mass455.97
IUPAC Namediphenyliodanium;4-fluorobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(F)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C6H5FO3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5-1-3-6(4-2-5)11(8,9)10/h1-10H;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyBHJOCDIGKBKFBY-UHFFFAOYSA-M
XLogP0.54
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 50.54
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 diphenyliodanium;4-fluorobenzenesulfonate?
The IUPAC name of diphenyliodanium;4-fluorobenzenesulfonate (CID 22935103) is diphenyliodanium;4-fluorobenzenesulfonate.
What is the SMILES notation for diphenyliodanium;4-fluorobenzenesulfonate?
The canonical SMILES for diphenyliodanium;4-fluorobenzenesulfonate is O=S(=O)([O-])c1ccc(F)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;4-fluorobenzenesulfonate?
The InChIKey is BHJOCDIGKBKFBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.C6H5FO3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5-1-3-6(4-2-5)11(8,9)10/h1-10H;1-4H,(H,8,9,10)/q+1;/p-1.
What are the key properties of diphenyliodanium;4-fluorobenzenesulfonate?
diphenyliodanium;4-fluorobenzenesulfonate has a molecular weight of 456.28 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;4-fluorobenzenesulfonate is sourced from PubChem (CID 22935103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).