bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)

C60H78I2O6S2 — CID 157264437

IUPACbis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
SMILESCC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C20H26I.2C10H14O3S/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*1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h2*7-14H,1-6H3;2*4-7H,1-3H3,(H,11,12,13)/q2*+1;;/p-2
InChIKeyAXVJUHVDPXMZPS-UHFFFAOYSA-L
MW1213.22 g/mol
LogP8.60
Rot. Bonds6

About bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)

bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate) (PubChem CID 157264437) has the molecular formula C60H78I2O6S2 and a molecular weight of 1213.22 g/mol. Its IUPAC name is bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate).

Molecular Properties

Compound Namebis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
PubChem CID157264437
Molecular FormulaC60H78I2O6S2
Molecular Weight1213.22 g/mol
Exact Mass1212.33
IUPAC Namebis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
SMILESCC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C20H26I.2C10H14O3S/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*1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h2*7-14H,1-6H3;2*4-7H,1-3H3,(H,11,12,13)/q2*+1;;/p-2
InChIKeyAXVJUHVDPXMZPS-UHFFFAOYSA-L
XLogP8.60
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.22
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate
CID 156674854
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
CID 159512622
bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 159627651
bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
CID 160718801
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate
CID 159878337
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 162111776
(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)?
The IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate) (CID 157264437) is bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate).
What is the SMILES notation for bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)?
The canonical SMILES for bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate) is CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)?
The InChIKey is AXVJUHVDPXMZPS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26I.2C10H14O3S/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*1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h2*7-14H,1-6H3;2*4-7H,1-3H3,(H,11,12,13)/q2*+1;;/p-2.
What are the key properties of bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)?
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate) has a molecular weight of 1213.22 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate) is sourced from PubChem (CID 157264437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).