(3,5-diphosphonooxyphenoxy)-methylphosphinic acid

C7H11O11P3 — CID 139565673

IUPAC(3,5-diphosphonooxyphenoxy)-methylphosphinic acid
SMILESCP(=O)(O)Oc1cc(OP(=O)(O)O)cc(OP(=O)(O)O)c1
InChIInChI=1S/C7H11O11P3/c1-19(8,9)16-5-2-6(17-20(10,11)12)4-7(3-5)18-21(13,14)15/h2-4H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyHPABJIFMDWTIHN-UHFFFAOYSA-N
MW364.08 g/mol
LogP0.82
Rot. Bonds6

About (3,5-diphosphonooxyphenoxy)-methylphosphinic acid

(3,5-diphosphonooxyphenoxy)-methylphosphinic acid (PubChem CID 139565673) has the molecular formula C7H11O11P3 and a molecular weight of 364.08 g/mol. Its IUPAC name is (3,5-diphosphonooxyphenoxy)-methylphosphinic acid.

Molecular Properties

Compound Name(3,5-diphosphonooxyphenoxy)-methylphosphinic acid
PubChem CID139565673
Molecular FormulaC7H11O11P3
Molecular Weight364.08 g/mol
Exact Mass363.95
IUPAC Name(3,5-diphosphonooxyphenoxy)-methylphosphinic acid
SMILESCP(=O)(O)Oc1cc(OP(=O)(O)O)cc(OP(=O)(O)O)c1
InChIInChI=1S/C7H11O11P3/c1-19(8,9)16-5-2-6(17-20(10,11)12)4-7(3-5)18-21(13,14)15/h2-4H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyHPABJIFMDWTIHN-UHFFFAOYSA-N
XLogP0.82
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,5-diphosphonooxyphenoxy)-methylphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-diphosphonooxyphenoxy)-methylphosphinic acid?
The IUPAC name of (3,5-diphosphonooxyphenoxy)-methylphosphinic acid (CID 139565673) is (3,5-diphosphonooxyphenoxy)-methylphosphinic acid.
What is the SMILES notation for (3,5-diphosphonooxyphenoxy)-methylphosphinic acid?
The canonical SMILES for (3,5-diphosphonooxyphenoxy)-methylphosphinic acid is CP(=O)(O)Oc1cc(OP(=O)(O)O)cc(OP(=O)(O)O)c1.
What is the InChIKey of (3,5-diphosphonooxyphenoxy)-methylphosphinic acid?
The InChIKey is HPABJIFMDWTIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O11P3/c1-19(8,9)16-5-2-6(17-20(10,11)12)4-7(3-5)18-21(13,14)15/h2-4H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15).
What are the key properties of (3,5-diphosphonooxyphenoxy)-methylphosphinic acid?
(3,5-diphosphonooxyphenoxy)-methylphosphinic acid has a molecular weight of 364.08 g/mol, XLogP of 0.82, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diphosphonooxyphenoxy)-methylphosphinic acid is sourced from PubChem (CID 139565673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).