bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate

C17H14F3IO7S — CID 158921622

IUPACbis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate
SMILESCOC(=O)c1ccc([I+]c2ccc(C(=O)OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H14IO4.CHF3O3S/c1-20-15(18)11-3-7-13(8-4-11)17-14-9-5-12(6-10-14)16(19)21-2;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJHXDSXLURDTUSO-UHFFFAOYSA-M
MW546.26 g/mol
LogP-0.56
Rot. Bonds4

About bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate

bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 158921622) has the molecular formula C17H14F3IO7S and a molecular weight of 546.26 g/mol. Its IUPAC name is bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID158921622
Molecular FormulaC17H14F3IO7S
Molecular Weight546.26 g/mol
Exact Mass545.95
IUPAC Namebis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate
SMILESCOC(=O)c1ccc([I+]c2ccc(C(=O)OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H14IO4.CHF3O3S/c1-20-15(18)11-3-7-13(8-4-11)17-14-9-5-12(6-10-14)16(19)21-2;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJHXDSXLURDTUSO-UHFFFAOYSA-M
XLogP-0.56
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate (CID 158921622) is bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate is COC(=O)c1ccc([I+]c2ccc(C(=O)OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is JHXDSXLURDTUSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14IO4.CHF3O3S/c1-20-15(18)11-3-7-13(8-4-11)17-14-9-5-12(6-10-14)16(19)21-2;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate?
bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 546.26 g/mol, XLogP of -0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 158921622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).