[4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid

C14H13I2O5P — CID 70936123

IUPAC[4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid
SMILESCc1cc(CP(=O)(O)O)cc(I)c1Oc1ccc(O)c(I)c1
InChIInChI=1S/C14H13I2O5P/c1-8-4-9(7-22(18,19)20)5-12(16)14(8)21-10-2-3-13(17)11(15)6-10/h2-6,17H,7H2,1H3,(H2,18,19,20)
InChIKeyLUGRCHOLSZNKLL-UHFFFAOYSA-N
MW546.04 g/mol
LogP4.38
Rot. Bonds4

About [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid

[4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid (PubChem CID 70936123) has the molecular formula C14H13I2O5P and a molecular weight of 546.04 g/mol. Its IUPAC name is [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid
PubChem CID70936123
Molecular FormulaC14H13I2O5P
Molecular Weight546.04 g/mol
Exact Mass545.86
IUPAC Name[4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid
SMILESCc1cc(CP(=O)(O)O)cc(I)c1Oc1ccc(O)c(I)c1
InChIInChI=1S/C14H13I2O5P/c1-8-4-9(7-22(18,19)20)5-12(16)14(8)21-10-2-3-13(17)11(15)6-10/h2-6,17H,7H2,1H3,(H2,18,19,20)
InChIKeyLUGRCHOLSZNKLL-UHFFFAOYSA-N
XLogP4.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.04
LogP ≤ 54.38
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid?
The IUPAC name of [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid (CID 70936123) is [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid.
What is the SMILES notation for [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid?
The canonical SMILES for [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid is Cc1cc(CP(=O)(O)O)cc(I)c1Oc1ccc(O)c(I)c1.
What is the InChIKey of [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid?
The InChIKey is LUGRCHOLSZNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13I2O5P/c1-8-4-9(7-22(18,19)20)5-12(16)14(8)21-10-2-3-13(17)11(15)6-10/h2-6,17H,7H2,1H3,(H2,18,19,20).
What are the key properties of [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid?
[4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid has a molecular weight of 546.04 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid is sourced from PubChem (CID 70936123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).