(4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate

C14H12F3IO4S — CID 2734852

IUPAC(4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate
SMILESCOc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H12IO.CHF3O3S/c1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyYXSLFXLNXREQFW-UHFFFAOYSA-M
MW460.21 g/mol
LogP-0.12
Rot. Bonds3

About (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate

(4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate (PubChem CID 2734852) has the molecular formula C14H12F3IO4S and a molecular weight of 460.21 g/mol. Its IUPAC name is (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate
PubChem CID2734852
Molecular FormulaC14H12F3IO4S
Molecular Weight460.21 g/mol
Exact Mass459.95
IUPAC Name(4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate
SMILESCOc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H12IO.CHF3O3S/c1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyYXSLFXLNXREQFW-UHFFFAOYSA-M
XLogP-0.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate?
The IUPAC name of (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate (CID 2734852) is (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate is COc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate?
The InChIKey is YXSLFXLNXREQFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12IO.CHF3O3S/c1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate?
(4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate has a molecular weight of 460.21 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 2734852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).