1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane

C8H13Br6O3P — CID 54507285

IUPAC1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane
SMILESO=P(OCC(Br)CBr)(OCC(Br)CBr)C(Br)CBr
InChIInChI=1S/C8H13Br6O3P/c9-1-6(12)4-16-18(15,8(14)3-11)17-5-7(13)2-10/h6-8H,1-5H2
InChIKeyYGPIZSHTEYKENT-UHFFFAOYSA-N
MW667.59 g/mol
LogP5.65
Rot. Bonds10

About 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane

1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane (PubChem CID 54507285) has the molecular formula C8H13Br6O3P and a molecular weight of 667.59 g/mol. Its IUPAC name is 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane.

Molecular Properties

Compound Name1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane
PubChem CID54507285
Molecular FormulaC8H13Br6O3P
Molecular Weight667.59 g/mol
Exact Mass661.57
IUPAC Name1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane
SMILESO=P(OCC(Br)CBr)(OCC(Br)CBr)C(Br)CBr
InChIInChI=1S/C8H13Br6O3P/c9-1-6(12)4-16-18(15,8(14)3-11)17-5-7(13)2-10/h6-8H,1-5H2
InChIKeyYGPIZSHTEYKENT-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.59
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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[(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
CID 131878530
CID 131878530
sodium 2,3-dibromopropyl hydrogen phosphate
CID 23705153
2,3-dibromopropoxy(2,3-dibromopropyl)phosphinic acid
CID 88814489
magnesium 2,3-dibromopropyl hydrogen phosphate
CID 21124047
azane;2,3-dibromopropyl propan-2-yl hydrogen phosphate
CID 173449510
2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane
CID 520174
bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate
CID 154107096
1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane
CID 12585580
(2R)-1,2-dibromo-3-[[(2R)-2,3-dibromopropoxy]methoxy]propane
CID 98134035

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane?
The IUPAC name of 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane (CID 54507285) is 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane.
What is the SMILES notation for 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane?
The canonical SMILES for 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane is O=P(OCC(Br)CBr)(OCC(Br)CBr)C(Br)CBr.
What is the InChIKey of 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane?
The InChIKey is YGPIZSHTEYKENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Br6O3P/c9-1-6(12)4-16-18(15,8(14)3-11)17-5-7(13)2-10/h6-8H,1-5H2.
What are the key properties of 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane?
1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane has a molecular weight of 667.59 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane is sourced from PubChem (CID 54507285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).