[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid

C9H15O9P3 — CID 10247916

IUPAC[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(CP(=O)(O)O)c(CP(=O)(O)O)c1
InChIInChI=1S/C9H15O9P3/c10-19(11,12)4-7-1-2-8(5-20(13,14)15)9(3-7)6-21(16,17)18/h1-3H,4-6H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyJGIMBYIIJYOTAX-UHFFFAOYSA-N
MW360.13 g/mol
LogP0.72
Rot. Bonds6

About [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid

[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid (PubChem CID 10247916) has the molecular formula C9H15O9P3 and a molecular weight of 360.13 g/mol. Its IUPAC name is [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid
PubChem CID10247916
Molecular FormulaC9H15O9P3
Molecular Weight360.13 g/mol
Exact Mass359.99
IUPAC Name[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(CP(=O)(O)O)c(CP(=O)(O)O)c1
InChIInChI=1S/C9H15O9P3/c10-19(11,12)4-7-1-2-8(5-20(13,14)15)9(3-7)6-21(16,17)18/h1-3H,4-6H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyJGIMBYIIJYOTAX-UHFFFAOYSA-N
XLogP0.72
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.13
LogP ≤ 50.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid?
The IUPAC name of [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid (CID 10247916) is [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid is O=P(O)(O)Cc1ccc(CP(=O)(O)O)c(CP(=O)(O)O)c1.
What is the InChIKey of [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid?
The InChIKey is JGIMBYIIJYOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O9P3/c10-19(11,12)4-7-1-2-8(5-20(13,14)15)9(3-7)6-21(16,17)18/h1-3H,4-6H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18).
What are the key properties of [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid?
[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid has a molecular weight of 360.13 g/mol, XLogP of 0.72, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 10247916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).