3,3,6,6-tetrachlorohexyl dihydrogen phosphate

C6H11Cl4O4P — CID 57244218

IUPAC3,3,6,6-tetrachlorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCCC(Cl)(Cl)CCC(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c7-5(8)1-2-6(9,10)3-4-14-15(11,12)13/h5H,1-4H2,(H2,11,12,13)
InChIKeyBZAUJGFODBQRQT-UHFFFAOYSA-N
MW319.94 g/mol
LogP3.24
Rot. Bonds7

About 3,3,6,6-tetrachlorohexyl dihydrogen phosphate

3,3,6,6-tetrachlorohexyl dihydrogen phosphate (PubChem CID 57244218) has the molecular formula C6H11Cl4O4P and a molecular weight of 319.94 g/mol. Its IUPAC name is 3,3,6,6-tetrachlorohexyl dihydrogen phosphate.

Molecular Properties

Compound Name3,3,6,6-tetrachlorohexyl dihydrogen phosphate
PubChem CID57244218
Molecular FormulaC6H11Cl4O4P
Molecular Weight319.94 g/mol
Exact Mass317.91
IUPAC Name3,3,6,6-tetrachlorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCCC(Cl)(Cl)CCC(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c7-5(8)1-2-6(9,10)3-4-14-15(11,12)13/h5H,1-4H2,(H2,11,12,13)
InChIKeyBZAUJGFODBQRQT-UHFFFAOYSA-N
XLogP3.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.94
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,6,6-tetrachlorohexyl dihydrogen phosphate 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 3,3,6,6-tetrachlorohexyl dihydrogen phosphate?
The IUPAC name of 3,3,6,6-tetrachlorohexyl dihydrogen phosphate (CID 57244218) is 3,3,6,6-tetrachlorohexyl dihydrogen phosphate.
What is the SMILES notation for 3,3,6,6-tetrachlorohexyl dihydrogen phosphate?
The canonical SMILES for 3,3,6,6-tetrachlorohexyl dihydrogen phosphate is O=P(O)(O)OCCC(Cl)(Cl)CCC(Cl)Cl.
What is the InChIKey of 3,3,6,6-tetrachlorohexyl dihydrogen phosphate?
The InChIKey is BZAUJGFODBQRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl4O4P/c7-5(8)1-2-6(9,10)3-4-14-15(11,12)13/h5H,1-4H2,(H2,11,12,13).
What are the key properties of 3,3,6,6-tetrachlorohexyl dihydrogen phosphate?
3,3,6,6-tetrachlorohexyl dihydrogen phosphate has a molecular weight of 319.94 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetrachlorohexyl dihydrogen phosphate is sourced from PubChem (CID 57244218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).