5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate

C20H25IO3S — CID 156674854

IUPAC5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H25IO3S/c1-19(2,3)14-7-10-16(11-8-14)21-17-12-9-15(20(4,5)6)13-18(17)25(22,23)24/h7-13H,1-6H3
InChIKeyUHEDVOGCHYQEDI-UHFFFAOYSA-N
MW472.39 g/mol
LogP1.31
Rot. Bonds3

About 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate

5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate (PubChem CID 156674854) has the molecular formula C20H25IO3S and a molecular weight of 472.39 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate.

Molecular Properties

Compound Name5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate
PubChem CID156674854
Molecular FormulaC20H25IO3S
Molecular Weight472.39 g/mol
Exact Mass472.06
IUPAC Name5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H25IO3S/c1-19(2,3)14-7-10-16(11-8-14)21-17-12-9-15(20(4,5)6)13-18(17)25(22,23)24/h7-13H,1-6H3
InChIKeyUHEDVOGCHYQEDI-UHFFFAOYSA-N
XLogP1.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 51.31
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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Related Compounds

bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
sodium 3,7-ditert-butylnaphthalene-1-sulfonate
CID 23661870
bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
CID 159512622
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 159627651
bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
CID 160718801
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate
CID 159878337
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate
CID 22935075

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate?
The IUPAC name of 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate (CID 156674854) is 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate.
What is the SMILES notation for 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate?
The canonical SMILES for 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2S(=O)(=O)[O-])cc1.
What is the InChIKey of 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate?
The InChIKey is UHEDVOGCHYQEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IO3S/c1-19(2,3)14-7-10-16(11-8-14)21-17-12-9-15(20(4,5)6)13-18(17)25(22,23)24/h7-13H,1-6H3.
What are the key properties of 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate?
5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate has a molecular weight of 472.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate is sourced from PubChem (CID 156674854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).