[3-(phosphonomethyl)phenyl]methylphosphonic acid

C8H12O6P2 — CID 19352865

IUPAC[3-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cccc(CP(=O)(O)O)c1
InChIInChI=1S/C8H12O6P2/c9-15(10,11)5-7-2-1-3-8(4-7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyPYWZCUXISXXGMI-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.04
Rot. Bonds4

About [3-(phosphonomethyl)phenyl]methylphosphonic acid

[3-(phosphonomethyl)phenyl]methylphosphonic acid (PubChem CID 19352865) has the molecular formula C8H12O6P2 and a molecular weight of 266.13 g/mol. Its IUPAC name is [3-(phosphonomethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3-(phosphonomethyl)phenyl]methylphosphonic acid
PubChem CID19352865
Molecular FormulaC8H12O6P2
Molecular Weight266.13 g/mol
Exact Mass266.01
IUPAC Name[3-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cccc(CP(=O)(O)O)c1
InChIInChI=1S/C8H12O6P2/c9-15(10,11)5-7-2-1-3-8(4-7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyPYWZCUXISXXGMI-UHFFFAOYSA-N
XLogP1.04
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(phosphonomethyl)phenyl]methylphosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

Benzylphosphonic Acid
CID 81312
(4-Biphenyl-4-yl-1-phosphono-butyl)-phosphonic acid
CID 10067729
Benzhydrylphosphonic Acid
CID 195023
RU78783
CID 447537
Phosphinic acid, P-(4-methylphenyl)-
CID 6335377
P-(4-Methylphenyl)phosphonic acid
CID 101351
2-Methylbenzylphosphonic acid
CID 568918
Phosphonic acid, (2-phenylethenyl)-
CID 1551268
(2-Chloro-2-phenylvinyl)phosphonic acid
CID 2249320
P-(2-Phenylethynyl)phosphonic acid
CID 2063295
(1-Phenylvinyl)phosphonic acid
CID 76694
Dibenzylphosphinic acid
CID 561330

Frequently Asked Questions

What is the IUPAC name of [3-(phosphonomethyl)phenyl]methylphosphonic acid?
The IUPAC name of [3-(phosphonomethyl)phenyl]methylphosphonic acid (CID 19352865) is [3-(phosphonomethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [3-(phosphonomethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [3-(phosphonomethyl)phenyl]methylphosphonic acid is O=P(O)(O)Cc1cccc(CP(=O)(O)O)c1.
What is the InChIKey of [3-(phosphonomethyl)phenyl]methylphosphonic acid?
The InChIKey is PYWZCUXISXXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6P2/c9-15(10,11)5-7-2-1-3-8(4-7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [3-(phosphonomethyl)phenyl]methylphosphonic acid?
[3-(phosphonomethyl)phenyl]methylphosphonic acid has a molecular weight of 266.13 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(phosphonomethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 19352865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).