bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate

C28H34FIO3S — CID 22935075

IUPACbis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=S(=O)([O-])c1ccccc1F
InChIInChI=1S/C22H30I.C6H5FO3S/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;7-5-3-1-2-4-6(5)11(8,9)10/h9-16H,7-8H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyVKLOLOBOSGWUGS-UHFFFAOYSA-M
MW596.55 g/mol
LogP3.92
Rot. Bonds7

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate (PubChem CID 22935075) has the molecular formula C28H34FIO3S and a molecular weight of 596.55 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate.

Molecular Properties

Compound Namebis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate
PubChem CID22935075
Molecular FormulaC28H34FIO3S
Molecular Weight596.55 g/mol
Exact Mass596.13
IUPAC Namebis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=S(=O)([O-])c1ccccc1F
InChIInChI=1S/C22H30I.C6H5FO3S/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;7-5-3-1-2-4-6(5)11(8,9)10/h9-16H,7-8H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyVKLOLOBOSGWUGS-UHFFFAOYSA-M
XLogP3.92
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.55
LogP ≤ 53.92
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 bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate?
The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate (CID 22935075) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate.
What is the SMILES notation for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate?
The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=S(=O)([O-])c1ccccc1F.
What is the InChIKey of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate?
The InChIKey is VKLOLOBOSGWUGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30I.C6H5FO3S/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;7-5-3-1-2-4-6(5)11(8,9)10/h9-16H,7-8H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1.
What are the key properties of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate?
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate has a molecular weight of 596.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate is sourced from PubChem (CID 22935075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).