bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)

C24H24Cl4F6I2O6S2 — CID 139058451

IUPACbis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)
SMILESCC/C(C)=C\[I+]c1cc(Cl)cc(Cl)c1.CC/C(C)=C\[I+]c1cc(Cl)cc(Cl)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C11H12Cl2I.2CHF3O3S/c2*1-3-8(2)7-14-11-5-9(12)4-10(13)6-11;2*2-1(3,4)8(5,6)7/h2*4-7H,3H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2/b2*8-7-;;
InChIKeyICYKXHKPTNGTJM-ZJCTYWPYSA-L
MW982.19 g/mol
LogP3.23
Rot. Bonds6

About bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)

bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate) (PubChem CID 139058451) has the molecular formula C24H24Cl4F6I2O6S2 and a molecular weight of 982.19 g/mol. Its IUPAC name is bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)
PubChem CID139058451
Molecular FormulaC24H24Cl4F6I2O6S2
Molecular Weight982.19 g/mol
Exact Mass979.78
IUPAC Namebis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)
SMILESCC/C(C)=C\[I+]c1cc(Cl)cc(Cl)c1.CC/C(C)=C\[I+]c1cc(Cl)cc(Cl)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C11H12Cl2I.2CHF3O3S/c2*1-3-8(2)7-14-11-5-9(12)4-10(13)6-11;2*2-1(3,4)8(5,6)7/h2*4-7H,3H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2/b2*8-7-;;
InChIKeyICYKXHKPTNGTJM-ZJCTYWPYSA-L
XLogP3.23
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500982.19
LogP ≤ 53.23
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)
CID 10985972
trifluoromethanesulfonate;trimethylstannanylium
CID 119095664
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
ethylazanyliumylethane; trifluoromethanesulfonate
CID 53431550
triethylphosphanium;trifluoromethanesulfonate
CID 158854651
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dilithium;hydride;trifluoromethanesulfonate
CID 173362891

Frequently Asked Questions

What is the IUPAC name of bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate) (CID 139058451) is bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate) is CC/C(C)=C\[I+]c1cc(Cl)cc(Cl)c1.CC/C(C)=C\[I+]c1cc(Cl)cc(Cl)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)?
The InChIKey is ICYKXHKPTNGTJM-ZJCTYWPYSA-L. The full InChI is InChI=1S/2C11H12Cl2I.2CHF3O3S/c2*1-3-8(2)7-14-11-5-9(12)4-10(13)6-11;2*2-1(3,4)8(5,6)7/h2*4-7H,3H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2/b2*8-7-;;.
What are the key properties of bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)?
bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate) has a molecular weight of 982.19 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139058451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).