(3-chloro-2,6-diphosphonophenyl)phosphonic acid

C6H8ClO9P3 — CID 135223283

IUPAC(3-chloro-2,6-diphosphonophenyl)phosphonic acid
SMILESO=P(O)(O)c1ccc(Cl)c(P(=O)(O)O)c1P(=O)(O)O
InChIInChI=1S/C6H8ClO9P3/c7-3-1-2-4(17(8,9)10)6(19(14,15)16)5(3)18(11,12)13/h1-2H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeySRRXMVZUOIWXGE-UHFFFAOYSA-N
MW352.50 g/mol
LogP-1.25
Rot. Bonds3

About (3-chloro-2,6-diphosphonophenyl)phosphonic acid

(3-chloro-2,6-diphosphonophenyl)phosphonic acid (PubChem CID 135223283) has the molecular formula C6H8ClO9P3 and a molecular weight of 352.50 g/mol. Its IUPAC name is (3-chloro-2,6-diphosphonophenyl)phosphonic acid.

Molecular Properties

Compound Name(3-chloro-2,6-diphosphonophenyl)phosphonic acid
PubChem CID135223283
Molecular FormulaC6H8ClO9P3
Molecular Weight352.50 g/mol
Exact Mass351.91
IUPAC Name(3-chloro-2,6-diphosphonophenyl)phosphonic acid
SMILESO=P(O)(O)c1ccc(Cl)c(P(=O)(O)O)c1P(=O)(O)O
InChIInChI=1S/C6H8ClO9P3/c7-3-1-2-4(17(8,9)10)6(19(14,15)16)5(3)18(11,12)13/h1-2H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeySRRXMVZUOIWXGE-UHFFFAOYSA-N
XLogP-1.25
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chloro-2,6-diphosphonophenyl)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-chloro-2,6-diphosphonophenyl)phosphonic acid?
The IUPAC name of (3-chloro-2,6-diphosphonophenyl)phosphonic acid (CID 135223283) is (3-chloro-2,6-diphosphonophenyl)phosphonic acid.
What is the SMILES notation for (3-chloro-2,6-diphosphonophenyl)phosphonic acid?
The canonical SMILES for (3-chloro-2,6-diphosphonophenyl)phosphonic acid is O=P(O)(O)c1ccc(Cl)c(P(=O)(O)O)c1P(=O)(O)O.
What is the InChIKey of (3-chloro-2,6-diphosphonophenyl)phosphonic acid?
The InChIKey is SRRXMVZUOIWXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClO9P3/c7-3-1-2-4(17(8,9)10)6(19(14,15)16)5(3)18(11,12)13/h1-2H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16).
What are the key properties of (3-chloro-2,6-diphosphonophenyl)phosphonic acid?
(3-chloro-2,6-diphosphonophenyl)phosphonic acid has a molecular weight of 352.50 g/mol, XLogP of -1.25, 3 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,6-diphosphonophenyl)phosphonic acid is sourced from PubChem (CID 135223283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).