[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate

C11H20Cl5O4P — CID 88805126

IUPAC[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate
SMILESCCC(Cl)OP(=O)(OCC(CCl)(CCl)CCl)OC(Cl)CC
InChIInChI=1S/C11H20Cl5O4P/c1-3-9(15)19-21(17,20-10(16)4-2)18-8-11(5-12,6-13)7-14/h9-10H,3-8H2,1-2H3
InChIKeyOGZYYCLYYXSQRH-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.80
Rot. Bonds12

About [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate

[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate (PubChem CID 88805126) has the molecular formula C11H20Cl5O4P and a molecular weight of 424.52 g/mol. Its IUPAC name is [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate.

Molecular Properties

Compound Name[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate
PubChem CID88805126
Molecular FormulaC11H20Cl5O4P
Molecular Weight424.52 g/mol
Exact Mass421.95
IUPAC Name[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate
SMILESCCC(Cl)OP(=O)(OCC(CCl)(CCl)CCl)OC(Cl)CC
InChIInChI=1S/C11H20Cl5O4P/c1-3-9(15)19-21(17,20-10(16)4-2)18-8-11(5-12,6-13)7-14/h9-10H,3-8H2,1-2H3
InChIKeyOGZYYCLYYXSQRH-UHFFFAOYSA-N
XLogP5.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.80
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'}

Analyze [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 1-chloropropyl phosphate
CID 140959745
1-chloro-1-(1-chloropropoxy)propane
CID 20501667
bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
CID 99116567
[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
CID 11049713
[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate
CID 98527111
[(Z)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] bis[(2R)-2-chlorobutyl] phosphate
CID 98527117
ethyl bis(1,1,2-trichloroethyl) phosphate
CID 139654084
(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate
CID 518173
trihexan-3-yl phosphate
CID 22497582
tributan-2-yl phosphate
CID 11482502
bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate
CID 88821455
tert-butyl-(1-chloropropoxy)-dimethylsilane
CID 23216108

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate?
The IUPAC name of [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate (CID 88805126) is [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate.
What is the SMILES notation for [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate?
The canonical SMILES for [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate is CCC(Cl)OP(=O)(OCC(CCl)(CCl)CCl)OC(Cl)CC.
What is the InChIKey of [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate?
The InChIKey is OGZYYCLYYXSQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl5O4P/c1-3-9(15)19-21(17,20-10(16)4-2)18-8-11(5-12,6-13)7-14/h9-10H,3-8H2,1-2H3.
What are the key properties of [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate?
[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate has a molecular weight of 424.52 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate is sourced from PubChem (CID 88805126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).