[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate

C9H15Br4Cl2O4P — CID 129370864

IUPAC[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H](Cl)C(Cl)(C[C@H](Br)CBr)C[C@H](Br)CBr
InChIInChI=1S/C9H15Br4Cl2O4P/c10-3-6(12)1-9(15,2-7(13)4-11)8(14)5-19-20(16,17)18/h6-8H,1-5H2,(H2,16,17,18)/t6-,7-,8+/m0/s1
InChIKeyPEYHCNXARVVQOW-BIIVOSGPSA-N
MW608.71 g/mol
LogP4.78
Rot. Bonds10

About [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate

[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate (PubChem CID 129370864) has the molecular formula C9H15Br4Cl2O4P and a molecular weight of 608.71 g/mol. Its IUPAC name is [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate
PubChem CID129370864
Molecular FormulaC9H15Br4Cl2O4P
Molecular Weight608.71 g/mol
Exact Mass603.68
IUPAC Name[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H](Cl)C(Cl)(C[C@H](Br)CBr)C[C@H](Br)CBr
InChIInChI=1S/C9H15Br4Cl2O4P/c10-3-6(12)1-9(15,2-7(13)4-11)8(14)5-19-20(16,17)18/h6-8H,1-5H2,(H2,16,17,18)/t6-,7-,8+/m0/s1
InChIKeyPEYHCNXARVVQOW-BIIVOSGPSA-N
XLogP4.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 54.78
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'}

Analyze [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen 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

magnesium 2,3-dibromopropyl hydrogen phosphate
CID 21124047
[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate
CID 88828759
CID 131878530
CID 131878530
2,3,4-trifluorobutyl dihydrogen phosphate
CID 90465448
tris[(2R)-2,3-dibromopropyl] phosphate
CID 76964191
bis[(2R)-2,3-dibromopropyl] [(2S)-2,3-dibromopropyl] phosphate
CID 76964192
[(2R)-2,3-dibromopropyl] bis[(2S)-2,3-dibromopropyl] phosphate
CID 25021510
(2-amino-3-fluoropropyl) dihydrogen phosphate
CID 19927082
sodium 2,3-dibromopropyl hydrogen phosphate
CID 23705153
2,3-dibromopropoxy(2,3-dibromopropyl)phosphinic acid
CID 88814489
[3,3-dichloro-2-(1,1-dichloropropyl)pentyl] dihydrogen phosphate
CID 54199172
[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate
CID 54543567

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate?
The IUPAC name of [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate (CID 129370864) is [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate is O=P(O)(O)OC[C@@H](Cl)C(Cl)(C[C@H](Br)CBr)C[C@H](Br)CBr.
What is the InChIKey of [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate?
The InChIKey is PEYHCNXARVVQOW-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H15Br4Cl2O4P/c10-3-6(12)1-9(15,2-7(13)4-11)8(14)5-19-20(16,17)18/h6-8H,1-5H2,(H2,16,17,18)/t6-,7-,8+/m0/s1.
What are the key properties of [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate?
[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate has a molecular weight of 608.71 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate is sourced from PubChem (CID 129370864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).