2,3,6-trichlorohexyl dihydrogen phosphate

C6H12Cl3O4P — CID 23369218

IUPAC2,3,6-trichlorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)C(Cl)CCCCl
InChIInChI=1S/C6H12Cl3O4P/c7-3-1-2-5(8)6(9)4-13-14(10,11)12/h5-6H,1-4H2,(H2,10,11,12)
InChIKeyXCCXOYDOULXJPY-UHFFFAOYSA-N
MW285.49 g/mol
LogP2.33
Rot. Bonds7

About 2,3,6-trichlorohexyl dihydrogen phosphate

2,3,6-trichlorohexyl dihydrogen phosphate (PubChem CID 23369218) has the molecular formula C6H12Cl3O4P and a molecular weight of 285.49 g/mol. Its IUPAC name is 2,3,6-trichlorohexyl dihydrogen phosphate.

Molecular Properties

Compound Name2,3,6-trichlorohexyl dihydrogen phosphate
PubChem CID23369218
Molecular FormulaC6H12Cl3O4P
Molecular Weight285.49 g/mol
Exact Mass283.95
IUPAC Name2,3,6-trichlorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)C(Cl)CCCCl
InChIInChI=1S/C6H12Cl3O4P/c7-3-1-2-5(8)6(9)4-13-14(10,11)12/h5-6H,1-4H2,(H2,10,11,12)
InChIKeyXCCXOYDOULXJPY-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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 2,3,6-trichlorohexyl dihydrogen phosphate?
The IUPAC name of 2,3,6-trichlorohexyl dihydrogen phosphate (CID 23369218) is 2,3,6-trichlorohexyl dihydrogen phosphate.
What is the SMILES notation for 2,3,6-trichlorohexyl dihydrogen phosphate?
The canonical SMILES for 2,3,6-trichlorohexyl dihydrogen phosphate is O=P(O)(O)OCC(Cl)C(Cl)CCCCl.
What is the InChIKey of 2,3,6-trichlorohexyl dihydrogen phosphate?
The InChIKey is XCCXOYDOULXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl3O4P/c7-3-1-2-5(8)6(9)4-13-14(10,11)12/h5-6H,1-4H2,(H2,10,11,12).
What are the key properties of 2,3,6-trichlorohexyl dihydrogen phosphate?
2,3,6-trichlorohexyl dihydrogen phosphate has a molecular weight of 285.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichlorohexyl dihydrogen phosphate is sourced from PubChem (CID 23369218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).