tris[(2R)-2,3-dibromopropyl] phosphate

C9H15Br6O4P — CID 76964191

IUPACtris[(2R)-2,3-dibromopropyl] phosphate
SMILESO=P(OC[C@@H](Br)CBr)(OC[C@@H](Br)CBr)OC[C@@H](Br)CBr
InChIInChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2/t7-,8-,9-/m0/s1
InChIKeyPQYJRMFWJJONBO-CIUDSAMLSA-N
MW697.61 g/mol
LogP5.62
Rot. Bonds12

About tris[(2R)-2,3-dibromopropyl] phosphate

tris[(2R)-2,3-dibromopropyl] phosphate (PubChem CID 76964191) has the molecular formula C9H15Br6O4P and a molecular weight of 697.61 g/mol. Its IUPAC name is tris[(2R)-2,3-dibromopropyl] phosphate.

Molecular Properties

Compound Nametris[(2R)-2,3-dibromopropyl] phosphate
PubChem CID76964191
Molecular FormulaC9H15Br6O4P
Molecular Weight697.61 g/mol
Exact Mass691.58
IUPAC Nametris[(2R)-2,3-dibromopropyl] phosphate
SMILESO=P(OC[C@@H](Br)CBr)(OC[C@@H](Br)CBr)OC[C@@H](Br)CBr
InChIInChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2/t7-,8-,9-/m0/s1
InChIKeyPQYJRMFWJJONBO-CIUDSAMLSA-N
XLogP5.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.61
LogP ≤ 55.62
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

bis[(2R)-2,3-dibromopropyl] [(2S)-2,3-dibromopropyl] phosphate
CID 76964192
[(2R)-2,3-dibromopropyl] bis[(2S)-2,3-dibromopropyl] phosphate
CID 25021510
CID 131878530
CID 131878530
1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane
CID 54507285
magnesium 2,3-dibromopropyl hydrogen phosphate
CID 21124047
sodium 2,3-dibromopropyl hydrogen phosphate
CID 23705153
2,3-dibromopropoxy(2,3-dibromopropyl)phosphinic acid
CID 88814489
bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate
CID 154107096
azane;2,3-dibromopropyl propan-2-yl hydrogen phosphate
CID 173449510
(2R)-1,2-dibromo-3-[[(2R)-2,3-dibromopropoxy]methoxy]propane
CID 98134035
1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane
CID 12585580
1,2-dibromo-3-[2-(2,3-dibromopropoxy)ethoxy]propane
CID 154093304

Frequently Asked Questions

What is the IUPAC name of tris[(2R)-2,3-dibromopropyl] phosphate?
The IUPAC name of tris[(2R)-2,3-dibromopropyl] phosphate (CID 76964191) is tris[(2R)-2,3-dibromopropyl] phosphate.
What is the SMILES notation for tris[(2R)-2,3-dibromopropyl] phosphate?
The canonical SMILES for tris[(2R)-2,3-dibromopropyl] phosphate is O=P(OC[C@@H](Br)CBr)(OC[C@@H](Br)CBr)OC[C@@H](Br)CBr.
What is the InChIKey of tris[(2R)-2,3-dibromopropyl] phosphate?
The InChIKey is PQYJRMFWJJONBO-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2/t7-,8-,9-/m0/s1.
What are the key properties of tris[(2R)-2,3-dibromopropyl] phosphate?
tris[(2R)-2,3-dibromopropyl] phosphate has a molecular weight of 697.61 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2R)-2,3-dibromopropyl] phosphate is sourced from PubChem (CID 76964191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).