bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate

C41H52F2I2O6S2 — CID 159627651

IUPACbis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)SOO[O-]
InChIInChI=1S/2C20H26I.CH2F2O6S2/c2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2-1(3,10-9-8-4)11(5,6)7/h2*7-14H,1-6H3;4H,(H,5,6,7)/q2*+1;/p-2
InChIKeyMOSBHJFFRVUEGL-UHFFFAOYSA-L
MW996.80 g/mol
LogP3.77
Rot. Bonds8

About bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate

bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate (PubChem CID 159627651) has the molecular formula C41H52F2I2O6S2 and a molecular weight of 996.80 g/mol. Its IUPAC name is bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate.

Molecular Properties

Compound Namebis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
PubChem CID159627651
Molecular FormulaC41H52F2I2O6S2
Molecular Weight996.80 g/mol
Exact Mass996.13
IUPAC Namebis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)SOO[O-]
InChIInChI=1S/2C20H26I.CH2F2O6S2/c2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2-1(3,10-9-8-4)11(5,6)7/h2*7-14H,1-6H3;4H,(H,5,6,7)/q2*+1;/p-2
InChIKeyMOSBHJFFRVUEGL-UHFFFAOYSA-L
XLogP3.77
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500996.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 158429301
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate
CID 159878337
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
CID 160718801
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 162111776
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
CID 159512622
5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate
CID 156674854

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate (CID 159627651) is bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate.
What is the SMILES notation for bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The canonical SMILES for bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)SOO[O-].
What is the InChIKey of bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The InChIKey is MOSBHJFFRVUEGL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26I.CH2F2O6S2/c2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2-1(3,10-9-8-4)11(5,6)7/h2*7-14H,1-6H3;4H,(H,5,6,7)/q2*+1;/p-2.
What are the key properties of bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate has a molecular weight of 996.80 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate is sourced from PubChem (CID 159627651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).