bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate

C9H15Cl6O4P — CID 99116567

IUPACbis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
SMILESO=P(O[C@H](Cl)CCCl)(O[C@H](Cl)CCCl)O[C@@H](Cl)CCCl
InChIInChI=1S/C9H15Cl6O4P/c10-4-1-7(13)17-20(16,18-8(14)2-5-11)19-9(15)3-6-12/h7-9H,1-6H2/t7-,8-,9+/m0/s1
InChIKeyDHNUXDYAOVSGII-XHNCKOQMSA-N
MW430.91 g/mol
LogP5.73
Rot. Bonds12

About bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate

bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate (PubChem CID 99116567) has the molecular formula C9H15Cl6O4P and a molecular weight of 430.91 g/mol. Its IUPAC name is bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate.

Molecular Properties

Compound Namebis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
PubChem CID99116567
Molecular FormulaC9H15Cl6O4P
Molecular Weight430.91 g/mol
Exact Mass427.88
IUPAC Namebis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
SMILESO=P(O[C@H](Cl)CCCl)(O[C@H](Cl)CCCl)O[C@@H](Cl)CCCl
InChIInChI=1S/C9H15Cl6O4P/c10-4-1-7(13)17-20(16,18-8(14)2-5-11)19-9(15)3-6-12/h7-9H,1-6H2/t7-,8-,9+/m0/s1
InChIKeyDHNUXDYAOVSGII-XHNCKOQMSA-N
XLogP5.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.73
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 bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] 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

(4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate
CID 71328332
tris(2,3-dichloro-1-iodopropyl) phosphate
CID 89422523
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
CID 172720576
2-chloroethyl 1-chloropentyl hydrogen phosphate
CID 174571332
[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate
CID 88805126
ditert-butyl 1-chloropropyl phosphate
CID 140959745
1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate
CID 88720707
1,3-dichloro-1-(1,3-dichloropropylsulfonyl)propane
CID 88796251
1,3-dichloro-1-nitrosopropane
CID 89269470
tris(1-hydroxybutyl) phosphate
CID 88625136

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate?
The IUPAC name of bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate (CID 99116567) is bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate.
What is the SMILES notation for bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate?
The canonical SMILES for bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate is O=P(O[C@H](Cl)CCCl)(O[C@H](Cl)CCCl)O[C@@H](Cl)CCCl.
What is the InChIKey of bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate?
The InChIKey is DHNUXDYAOVSGII-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H15Cl6O4P/c10-4-1-7(13)17-20(16,18-8(14)2-5-11)19-9(15)3-6-12/h7-9H,1-6H2/t7-,8-,9+/m0/s1.
What are the key properties of bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate?
bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate has a molecular weight of 430.91 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate is sourced from PubChem (CID 99116567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).