bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate

C28H40F3IO3S — CID 159878337

IUPACbis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])CCCCCCCC(F)(F)F
InChIInChI=1S/C20H26I.C8H15F3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;9-8(10,11)6-4-2-1-3-5-7-15(12,13)14/h7-14H,1-6H3;1-7H2,(H,12,13,14)/q+1;/p-1
InChIKeyNTEXTKCBRDZMID-UHFFFAOYSA-M
MW640.59 g/mol
LogP4.84
Rot. Bonds9

About bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate

bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate (PubChem CID 159878337) has the molecular formula C28H40F3IO3S and a molecular weight of 640.59 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate
PubChem CID159878337
Molecular FormulaC28H40F3IO3S
Molecular Weight640.59 g/mol
Exact Mass640.17
IUPAC Namebis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])CCCCCCCC(F)(F)F
InChIInChI=1S/C20H26I.C8H15F3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;9-8(10,11)6-4-2-1-3-5-7-15(12,13)14/h7-14H,1-6H3;1-7H2,(H,12,13,14)/q+1;/p-1
InChIKeyNTEXTKCBRDZMID-UHFFFAOYSA-M
XLogP4.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate (CID 159878337) is bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])CCCCCCCC(F)(F)F.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate?
The InChIKey is NTEXTKCBRDZMID-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26I.C8H15F3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;9-8(10,11)6-4-2-1-3-5-7-15(12,13)14/h7-14H,1-6H3;1-7H2,(H,12,13,14)/q+1;/p-1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate?
bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate has a molecular weight of 640.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate is sourced from PubChem (CID 159878337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).