[2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate

C5H11Br2O5P — CID 13023285

IUPAC[2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)(CBr)CBr
InChIInChI=1S/C5H11Br2O5P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h8H,1-4H2,(H2,9,10,11)
InChIKeyFBLKNMVCBQSVLB-UHFFFAOYSA-N
MW341.92 g/mol
LogP0.86
Rot. Bonds6

About [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate

[2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate (PubChem CID 13023285) has the molecular formula C5H11Br2O5P and a molecular weight of 341.92 g/mol. Its IUPAC name is [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate
PubChem CID13023285
Molecular FormulaC5H11Br2O5P
Molecular Weight341.92 g/mol
Exact Mass339.87
IUPAC Name[2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)(CBr)CBr
InChIInChI=1S/C5H11Br2O5P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h8H,1-4H2,(H2,9,10,11)
InChIKeyFBLKNMVCBQSVLB-UHFFFAOYSA-N
XLogP0.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.92
LogP ≤ 50.86
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate?
The IUPAC name of [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate (CID 13023285) is [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate.
What is the SMILES notation for [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate?
The canonical SMILES for [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate is O=P(O)(O)OCC(CO)(CBr)CBr.
What is the InChIKey of [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate?
The InChIKey is FBLKNMVCBQSVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Br2O5P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h8H,1-4H2,(H2,9,10,11).
What are the key properties of [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate?
[2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate has a molecular weight of 341.92 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(bromomethyl)-3-hydroxypropyl] dihydrogen phosphate is sourced from PubChem (CID 13023285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).