[3-[difluoro(phosphono)methyl]phenyl]phosphonic acid

C7H8F2O6P2 — CID 10613304

IUPAC[3-[difluoro(phosphono)methyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1cccc(C(F)(F)P(=O)(O)O)c1
InChIInChI=1S/C7H8F2O6P2/c8-7(9,17(13,14)15)5-2-1-3-6(4-5)16(10,11)12/h1-4H,(H2,10,11,12)(H2,13,14,15)
InChIKeyQTRLLHJOXDBYHN-UHFFFAOYSA-N
MW288.08 g/mol
LogP0.72
Rot. Bonds3

About [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid

[3-[difluoro(phosphono)methyl]phenyl]phosphonic acid (PubChem CID 10613304) has the molecular formula C7H8F2O6P2 and a molecular weight of 288.08 g/mol. Its IUPAC name is [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[difluoro(phosphono)methyl]phenyl]phosphonic acid
PubChem CID10613304
Molecular FormulaC7H8F2O6P2
Molecular Weight288.08 g/mol
Exact Mass287.98
IUPAC Name[3-[difluoro(phosphono)methyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1cccc(C(F)(F)P(=O)(O)O)c1
InChIInChI=1S/C7H8F2O6P2/c8-7(9,17(13,14)15)5-2-1-3-6(4-5)16(10,11)12/h1-4H,(H2,10,11,12)(H2,13,14,15)
InChIKeyQTRLLHJOXDBYHN-UHFFFAOYSA-N
XLogP0.72
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-[difluoro(phosphono)methyl]phenyl]phosphonic 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-[difluoro(phosphono)methyl]phenyl]phosphonic acid?
The IUPAC name of [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid (CID 10613304) is [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid.
What is the SMILES notation for [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid?
The canonical SMILES for [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid is O=P(O)(O)c1cccc(C(F)(F)P(=O)(O)O)c1.
What is the InChIKey of [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid?
The InChIKey is QTRLLHJOXDBYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O6P2/c8-7(9,17(13,14)15)5-2-1-3-6(4-5)16(10,11)12/h1-4H,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid?
[3-[difluoro(phosphono)methyl]phenyl]phosphonic acid has a molecular weight of 288.08 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[difluoro(phosphono)methyl]phenyl]phosphonic acid is sourced from PubChem (CID 10613304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).