bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate

C15H14F3IO5S — CID 175669103

IUPACbis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
SMILESCOc1cccc([I+]c2cccc(OC)c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14IO2.CHF3O3S/c1-16-13-7-3-5-11(9-13)15-12-6-4-8-14(10-12)17-2;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGYRMMZNUCBHDDT-UHFFFAOYSA-M
MW490.24 g/mol
LogP-0.12
Rot. Bonds4

About bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate

bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 175669103) has the molecular formula C15H14F3IO5S and a molecular weight of 490.24 g/mol. Its IUPAC name is bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
PubChem CID175669103
Molecular FormulaC15H14F3IO5S
Molecular Weight490.24 g/mol
Exact Mass489.96
IUPAC Namebis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
SMILESCOc1cccc([I+]c2cccc(OC)c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14IO2.CHF3O3S/c1-16-13-7-3-5-11(9-13)15-12-6-4-8-14(10-12)17-2;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGYRMMZNUCBHDDT-UHFFFAOYSA-M
XLogP-0.12
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 10528781
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 160869400
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 11163544
bis[3-(trifluoromethoxy)phenyl]iodanium
CID 175669102
1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350225
(3-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 73293132
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]iodanium hexafluorophosphate
CID 46901790
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
(3-methoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132902

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate (CID 175669103) is bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate is COc1cccc([I+]c2cccc(OC)c2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is GYRMMZNUCBHDDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14IO2.CHF3O3S/c1-16-13-7-3-5-11(9-13)15-12-6-4-8-14(10-12)17-2;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(3-methoxyphenyl)iodanium;trifluoromethanesulfonate?
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 490.24 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 175669103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).