diphenyliodanium;2,3,4-trifluorobenzenesulfonate

C18H12F3IO3S — CID 87588668

IUPACdiphenyliodanium;2,3,4-trifluorobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(F)c(F)c1F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C6H3F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-10H;1-2H,(H,10,11,12)/q+1;/p-1
InChIKeyHGIDKYVXTZTQQB-UHFFFAOYSA-M
MW492.26 g/mol
LogP0.82
Rot. Bonds3

About diphenyliodanium;2,3,4-trifluorobenzenesulfonate

diphenyliodanium;2,3,4-trifluorobenzenesulfonate (PubChem CID 87588668) has the molecular formula C18H12F3IO3S and a molecular weight of 492.26 g/mol. Its IUPAC name is diphenyliodanium;2,3,4-trifluorobenzenesulfonate.

Molecular Properties

Compound Namediphenyliodanium;2,3,4-trifluorobenzenesulfonate
PubChem CID87588668
Molecular FormulaC18H12F3IO3S
Molecular Weight492.26 g/mol
Exact Mass491.95
IUPAC Namediphenyliodanium;2,3,4-trifluorobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(F)c(F)c1F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C6H3F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-10H;1-2H,(H,10,11,12)/q+1;/p-1
InChIKeyHGIDKYVXTZTQQB-UHFFFAOYSA-M
XLogP0.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyliodanium;2,3,4-trifluorobenzenesulfonate?
The IUPAC name of diphenyliodanium;2,3,4-trifluorobenzenesulfonate (CID 87588668) is diphenyliodanium;2,3,4-trifluorobenzenesulfonate.
What is the SMILES notation for diphenyliodanium;2,3,4-trifluorobenzenesulfonate?
The canonical SMILES for diphenyliodanium;2,3,4-trifluorobenzenesulfonate is O=S(=O)([O-])c1ccc(F)c(F)c1F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;2,3,4-trifluorobenzenesulfonate?
The InChIKey is HGIDKYVXTZTQQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.C6H3F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-10H;1-2H,(H,10,11,12)/q+1;/p-1.
What are the key properties of diphenyliodanium;2,3,4-trifluorobenzenesulfonate?
diphenyliodanium;2,3,4-trifluorobenzenesulfonate has a molecular weight of 492.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;2,3,4-trifluorobenzenesulfonate is sourced from PubChem (CID 87588668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).