diphenyliodanium;trifluoromethanesulfonate

C13H10F3IO3S — CID 2737137

IUPACdiphenyliodanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeySBQIJPBUMNWUKN-UHFFFAOYSA-M
MW430.19 g/mol
LogP-0.13
Rot. Bonds2

About diphenyliodanium;trifluoromethanesulfonate

diphenyliodanium;trifluoromethanesulfonate (PubChem CID 2737137) has the molecular formula C13H10F3IO3S and a molecular weight of 430.19 g/mol. Its IUPAC name is diphenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediphenyliodanium;trifluoromethanesulfonate
PubChem CID2737137
Molecular FormulaC13H10F3IO3S
Molecular Weight430.19 g/mol
Exact Mass429.93
IUPAC Namediphenyliodanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeySBQIJPBUMNWUKN-UHFFFAOYSA-M
XLogP-0.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 diphenyliodanium;trifluoromethanesulfonate?
The IUPAC name of diphenyliodanium;trifluoromethanesulfonate (CID 2737137) is diphenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for diphenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for diphenyliodanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;trifluoromethanesulfonate?
The InChIKey is SBQIJPBUMNWUKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1.
What are the key properties of diphenyliodanium;trifluoromethanesulfonate?
diphenyliodanium;trifluoromethanesulfonate has a molecular weight of 430.19 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 2737137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).