[dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid

C7H16Cl2O6P2 — CID 11045717

IUPAC[dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid
SMILESCC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/C7H16Cl2O6P2/c1-5(2)14-17(13,15-6(3)4)7(8,9)16(10,11)12/h5-6H,1-4H3,(H2,10,11,12)
InChIKeyTZHVJTBJLOQYPE-UHFFFAOYSA-N
MW329.05 g/mol
LogP3.30
Rot. Bonds6

About [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid

[dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid (PubChem CID 11045717) has the molecular formula C7H16Cl2O6P2 and a molecular weight of 329.05 g/mol. Its IUPAC name is [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid.

Molecular Properties

Compound Name[dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid
PubChem CID11045717
Molecular FormulaC7H16Cl2O6P2
Molecular Weight329.05 g/mol
Exact Mass327.98
IUPAC Name[dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid
SMILESCC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/C7H16Cl2O6P2/c1-5(2)14-17(13,15-6(3)4)7(8,9)16(10,11)12/h5-6H,1-4H3,(H2,10,11,12)
InChIKeyTZHVJTBJLOQYPE-UHFFFAOYSA-N
XLogP3.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.05
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [dichloro-di(propan-2-yloxy)phosphorylmethyl]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 [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid?
The IUPAC name of [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid (CID 11045717) is [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid.
What is the SMILES notation for [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid?
The canonical SMILES for [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid is CC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(O)O.
What is the InChIKey of [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid?
The InChIKey is TZHVJTBJLOQYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16Cl2O6P2/c1-5(2)14-17(13,15-6(3)4)7(8,9)16(10,11)12/h5-6H,1-4H3,(H2,10,11,12).
What are the key properties of [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid?
[dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid has a molecular weight of 329.05 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid is sourced from PubChem (CID 11045717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).