bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate

C14H19Br4O5P — CID 154107096

IUPACbis(2,3-dibromopropyl) 2-phenoxyethyl phosphate
SMILESO=P(OCCOc1ccccc1)(OCC(Br)CBr)OCC(Br)CBr
InChIInChI=1S/C14H19Br4O5P/c15-8-12(17)10-22-24(19,23-11-13(18)9-16)21-7-6-20-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2
InChIKeyRTBGOCGOICAMHJ-UHFFFAOYSA-N
MW617.89 g/mol
LogP5.54
Rot. Bonds13

About bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate

bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate (PubChem CID 154107096) has the molecular formula C14H19Br4O5P and a molecular weight of 617.89 g/mol. Its IUPAC name is bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate.

Molecular Properties

Compound Namebis(2,3-dibromopropyl) 2-phenoxyethyl phosphate
PubChem CID154107096
Molecular FormulaC14H19Br4O5P
Molecular Weight617.89 g/mol
Exact Mass613.77
IUPAC Namebis(2,3-dibromopropyl) 2-phenoxyethyl phosphate
SMILESO=P(OCCOc1ccccc1)(OCC(Br)CBr)OCC(Br)CBr
InChIInChI=1S/C14H19Br4O5P/c15-8-12(17)10-22-24(19,23-11-13(18)9-16)21-7-6-20-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2
InChIKeyRTBGOCGOICAMHJ-UHFFFAOYSA-N
XLogP5.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.89
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Benzene, (3-bromopropoxy)-
CID 68522
(4-Bromobutoxy)benzene
CID 70986
Dipotassium 2-phenoxyethyl phosphate
CID 103371
6-Phenoxyhexyl bromide
CID 142878
4-Ethoxyphenylphosphonic acid
CID 2779466
2-Phenoxyethanol;phosphoric acid
CID 62906
(2-(2-Bromoethoxy)ethoxy)benzene
CID 2245425
(RP,SP)-O-(2R)-(1-Phenoxybut-2-YL)-methylphosphonic acid chloride
CID 46937114
(1S)-1-(Phenoxymethyl)propyl methylphosphonochloridoate
CID 46937149
2-[Methyl(2-phenoxyethoxy)phosphoryl]oxyethoxybenzene
CID 2426217
(3-Phenoxy-propyl)-phosphonic acid dibutyl ester
CID 44276813
Phosphonic acid, (6-(4-bromophenoxy)hexyl)-, diethyl ester
CID 5271412

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate?
The IUPAC name of bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate (CID 154107096) is bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate.
What is the SMILES notation for bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate?
The canonical SMILES for bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate is O=P(OCCOc1ccccc1)(OCC(Br)CBr)OCC(Br)CBr.
What is the InChIKey of bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate?
The InChIKey is RTBGOCGOICAMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br4O5P/c15-8-12(17)10-22-24(19,23-11-13(18)9-16)21-7-6-20-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2.
What are the key properties of bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate?
bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate has a molecular weight of 617.89 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate is sourced from PubChem (CID 154107096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).