tris(3-chloropropyl) phosphate

C9H18Cl3O4P — CID 14034

IUPACtris(3-chloropropyl) phosphate
SMILESO=P(OCCCCl)(OCCCCl)OCCCCl
InChIInChI=1S/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2
InChIKeyWOURXYYHORRGQO-UHFFFAOYSA-N
MW327.57 g/mol
LogP4.03
Rot. Bonds12

About tris(3-chloropropyl) phosphate

tris(3-chloropropyl) phosphate (PubChem CID 14034) has the molecular formula C9H18Cl3O4P and a molecular weight of 327.57 g/mol. Its IUPAC name is tris(3-chloropropyl) phosphate.

Molecular Properties

Compound Nametris(3-chloropropyl) phosphate
PubChem CID14034
Molecular FormulaC9H18Cl3O4P
Molecular Weight327.57 g/mol
Exact Mass326.00
IUPAC Nametris(3-chloropropyl) phosphate
SMILESO=P(OCCCCl)(OCCCCl)OCCCCl
InChIInChI=1S/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2
InChIKeyWOURXYYHORRGQO-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tris(3-chloropropyl) phosphate?
The IUPAC name of tris(3-chloropropyl) phosphate (CID 14034) is tris(3-chloropropyl) phosphate.
What is the SMILES notation for tris(3-chloropropyl) phosphate?
The canonical SMILES for tris(3-chloropropyl) phosphate is O=P(OCCCCl)(OCCCCl)OCCCCl.
What is the InChIKey of tris(3-chloropropyl) phosphate?
The InChIKey is WOURXYYHORRGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2.
What are the key properties of tris(3-chloropropyl) phosphate?
tris(3-chloropropyl) phosphate has a molecular weight of 327.57 g/mol, XLogP of 4.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-chloropropyl) phosphate is sourced from PubChem (CID 14034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).