3,3,6-trichlorohexyl dihydrogen phosphate

C6H12Cl3O4P — CID 88756125

IUPAC3,3,6-trichlorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCCC(Cl)(Cl)CCCCl
InChIInChI=1S/C6H12Cl3O4P/c7-4-1-2-6(8,9)3-5-13-14(10,11)12/h1-5H2,(H2,10,11,12)
InChIKeyYQZAGWMUXRXZTE-UHFFFAOYSA-N
MW285.49 g/mol
LogP2.68
Rot. Bonds7

About 3,3,6-trichlorohexyl dihydrogen phosphate

3,3,6-trichlorohexyl dihydrogen phosphate (PubChem CID 88756125) has the molecular formula C6H12Cl3O4P and a molecular weight of 285.49 g/mol. Its IUPAC name is 3,3,6-trichlorohexyl dihydrogen phosphate.

Molecular Properties

Compound Name3,3,6-trichlorohexyl dihydrogen phosphate
PubChem CID88756125
Molecular FormulaC6H12Cl3O4P
Molecular Weight285.49 g/mol
Exact Mass283.95
IUPAC Name3,3,6-trichlorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCCC(Cl)(Cl)CCCCl
InChIInChI=1S/C6H12Cl3O4P/c7-4-1-2-6(8,9)3-5-13-14(10,11)12/h1-5H2,(H2,10,11,12)
InChIKeyYQZAGWMUXRXZTE-UHFFFAOYSA-N
XLogP2.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.49
LogP ≤ 52.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,6-trichlorohexyl dihydrogen phosphate?
The IUPAC name of 3,3,6-trichlorohexyl dihydrogen phosphate (CID 88756125) is 3,3,6-trichlorohexyl dihydrogen phosphate.
What is the SMILES notation for 3,3,6-trichlorohexyl dihydrogen phosphate?
The canonical SMILES for 3,3,6-trichlorohexyl dihydrogen phosphate is O=P(O)(O)OCCC(Cl)(Cl)CCCCl.
What is the InChIKey of 3,3,6-trichlorohexyl dihydrogen phosphate?
The InChIKey is YQZAGWMUXRXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl3O4P/c7-4-1-2-6(8,9)3-5-13-14(10,11)12/h1-5H2,(H2,10,11,12).
What are the key properties of 3,3,6-trichlorohexyl dihydrogen phosphate?
3,3,6-trichlorohexyl dihydrogen phosphate has a molecular weight of 285.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trichlorohexyl dihydrogen phosphate is sourced from PubChem (CID 88756125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).