bis(2,4,6-triiodophenyl) hydrogen phosphate

C12H5I6O4P — CID 102203170

IUPACbis(2,4,6-triiodophenyl) hydrogen phosphate
SMILESO=P(O)(Oc1c(I)cc(I)cc1I)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C12H5I6O4P/c13-5-1-7(15)11(8(16)2-5)21-23(19,20)22-12-9(17)3-6(14)4-10(12)18/h1-4H,(H,19,20)
InChIKeyVDPNJRJXDOVRNQ-UHFFFAOYSA-N
MW1005.57 g/mol
LogP6.87
Rot. Bonds4

About bis(2,4,6-triiodophenyl) hydrogen phosphate

bis(2,4,6-triiodophenyl) hydrogen phosphate (PubChem CID 102203170) has the molecular formula C12H5I6O4P and a molecular weight of 1005.57 g/mol. Its IUPAC name is bis(2,4,6-triiodophenyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2,4,6-triiodophenyl) hydrogen phosphate
PubChem CID102203170
Molecular FormulaC12H5I6O4P
Molecular Weight1005.57 g/mol
Exact Mass1005.42
IUPAC Namebis(2,4,6-triiodophenyl) hydrogen phosphate
SMILESO=P(O)(Oc1c(I)cc(I)cc1I)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C12H5I6O4P/c13-5-1-7(15)11(8(16)2-5)21-23(19,20)22-12-9(17)3-6(14)4-10(12)18/h1-4H,(H,19,20)
InChIKeyVDPNJRJXDOVRNQ-UHFFFAOYSA-N
XLogP6.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.57
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4,6-triiodophenoxy)acetohydrazide
CID 63576981
(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate
CID 155784751
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
CID 177131377
1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate
CID 162472038
2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate
CID 153471819
3,5-diiodo-2-methoxybenzoate
CID 21272597
3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid
CID 77005576
methyl 2-[3,5-diiodo-2-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 11466266
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate
CID 168744725

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-triiodophenyl) hydrogen phosphate?
The IUPAC name of bis(2,4,6-triiodophenyl) hydrogen phosphate (CID 102203170) is bis(2,4,6-triiodophenyl) hydrogen phosphate.
What is the SMILES notation for bis(2,4,6-triiodophenyl) hydrogen phosphate?
The canonical SMILES for bis(2,4,6-triiodophenyl) hydrogen phosphate is O=P(O)(Oc1c(I)cc(I)cc1I)Oc1c(I)cc(I)cc1I.
What is the InChIKey of bis(2,4,6-triiodophenyl) hydrogen phosphate?
The InChIKey is VDPNJRJXDOVRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5I6O4P/c13-5-1-7(15)11(8(16)2-5)21-23(19,20)22-12-9(17)3-6(14)4-10(12)18/h1-4H,(H,19,20).
What are the key properties of bis(2,4,6-triiodophenyl) hydrogen phosphate?
bis(2,4,6-triiodophenyl) hydrogen phosphate has a molecular weight of 1005.57 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-triiodophenyl) hydrogen phosphate is sourced from PubChem (CID 102203170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).