bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C22H23F2IO4S — CID 23114451

IUPACbis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Fc1ccc([I+]c2ccc(F)cc2)cc1
InChIInChI=1S/C12H8F2I.C10H16O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-8H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyYEADCVRKZWQDKZ-UHFFFAOYSA-M
MW548.39 g/mol
LogP1.02
Rot. Bonds4

About bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 23114451) has the molecular formula C22H23F2IO4S and a molecular weight of 548.39 g/mol. Its IUPAC name is bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Namebis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID23114451
Molecular FormulaC22H23F2IO4S
Molecular Weight548.39 g/mol
Exact Mass548.03
IUPAC Namebis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Fc1ccc([I+]c2ccc(F)cc2)cc1
InChIInChI=1S/C12H8F2I.C10H16O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-8H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyYEADCVRKZWQDKZ-UHFFFAOYSA-M
XLogP1.02
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 23114451) is bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Fc1ccc([I+]c2ccc(F)cc2)cc1.
What is the InChIKey of bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is YEADCVRKZWQDKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F2I.C10H16O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-8H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 548.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 23114451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).