tris(3-chloropentyl) phosphate

C15H30Cl3O4P — CID 140983963

IUPACtris(3-chloropentyl) phosphate
SMILESCCC(Cl)CCOP(=O)(OCCC(Cl)CC)OCCC(Cl)CC
InChIInChI=1S/C15H30Cl3O4P/c1-4-13(16)7-10-20-23(19,21-11-8-14(17)5-2)22-12-9-15(18)6-3/h13-15H,4-12H2,1-3H3
InChIKeyQRKYWOYVZPMULG-UHFFFAOYSA-N
MW411.73 g/mol
LogP6.37
Rot. Bonds15

About tris(3-chloropentyl) phosphate

tris(3-chloropentyl) phosphate (PubChem CID 140983963) has the molecular formula C15H30Cl3O4P and a molecular weight of 411.73 g/mol. Its IUPAC name is tris(3-chloropentyl) phosphate.

Molecular Properties

Compound Nametris(3-chloropentyl) phosphate
PubChem CID140983963
Molecular FormulaC15H30Cl3O4P
Molecular Weight411.73 g/mol
Exact Mass410.09
IUPAC Nametris(3-chloropentyl) phosphate
SMILESCCC(Cl)CCOP(=O)(OCCC(Cl)CC)OCCC(Cl)CC
InChIInChI=1S/C15H30Cl3O4P/c1-4-13(16)7-10-20-23(19,21-11-8-14(17)5-2)22-12-9-15(18)6-3/h13-15H,4-12H2,1-3H3
InChIKeyQRKYWOYVZPMULG-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.73
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tris(2-chloropropyl) phosphate
CID 22522
1-Propanol, 3-chloro-, phosphate (3:1)
CID 14034
Diethyl 5,5,5-trichloropentyl phosphate
CID 120327
Tris(2-chlorobutyl) phosphate
CID 3057168
Phosphoric acid, dibutyl 5,5,5-trichloropentyl ester
CID 120385
Phosphoric acid, dipropyl 5,5,5-trichloropentyl ester
CID 215792
Tris(1-chloropropyl) phosphate
CID 21989372
Bis(4-chlorobutoxy)-oxophosphanium
CID 87665419
Tris(4-chlorobutyl) phosphate
CID 176453
Dibutyl 1,2-dichloroethenyl phosphate
CID 54562823
Chlorotripropylphosphate
CID 129719369
1-[[(E)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane
CID 135004675

Frequently Asked Questions

What is the IUPAC name of tris(3-chloropentyl) phosphate?
The IUPAC name of tris(3-chloropentyl) phosphate (CID 140983963) is tris(3-chloropentyl) phosphate.
What is the SMILES notation for tris(3-chloropentyl) phosphate?
The canonical SMILES for tris(3-chloropentyl) phosphate is CCC(Cl)CCOP(=O)(OCCC(Cl)CC)OCCC(Cl)CC.
What is the InChIKey of tris(3-chloropentyl) phosphate?
The InChIKey is QRKYWOYVZPMULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30Cl3O4P/c1-4-13(16)7-10-20-23(19,21-11-8-14(17)5-2)22-12-9-15(18)6-3/h13-15H,4-12H2,1-3H3.
What are the key properties of tris(3-chloropentyl) phosphate?
tris(3-chloropentyl) phosphate has a molecular weight of 411.73 g/mol, XLogP of 6.37, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-chloropentyl) phosphate is sourced from PubChem (CID 140983963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).