sodium 2,3-dibromopropyl hydrogen phosphate

C3H6Br2NaO4P — CID 23705153

IUPACsodium 2,3-dibromopropyl hydrogen phosphate
SMILESO=P([O-])(O)OCC(Br)CBr.[Na+]
InChIInChI=1S/C3H7Br2O4P.Na/c4-1-3(5)2-9-10(6,7)8;/h3H,1-2H2,(H2,6,7,8);/q;+1/p-1
InChIKeyMQOQQYQMOFPXPX-UHFFFAOYSA-M
MW319.85 g/mol
LogP-2.37
Rot. Bonds4

About sodium 2,3-dibromopropyl hydrogen phosphate

sodium 2,3-dibromopropyl hydrogen phosphate (PubChem CID 23705153) has the molecular formula C3H6Br2NaO4P and a molecular weight of 319.85 g/mol. Its IUPAC name is sodium 2,3-dibromopropyl hydrogen phosphate.

Molecular Properties

Compound Namesodium 2,3-dibromopropyl hydrogen phosphate
PubChem CID23705153
Molecular FormulaC3H6Br2NaO4P
Molecular Weight319.85 g/mol
Exact Mass317.83
IUPAC Namesodium 2,3-dibromopropyl hydrogen phosphate
SMILESO=P([O-])(O)OCC(Br)CBr.[Na+]
InChIInChI=1S/C3H7Br2O4P.Na/c4-1-3(5)2-9-10(6,7)8;/h3H,1-2H2,(H2,6,7,8);/q;+1/p-1
InChIKeyMQOQQYQMOFPXPX-UHFFFAOYSA-M
XLogP-2.37
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
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

magnesium 2,3-dibromopropyl hydrogen phosphate
CID 21124047
CID 131878530
CID 131878530
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
2,3-dibromopropoxy(2,3-dibromopropyl)phosphinic acid
CID 88814489
1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane
CID 54507285
azane;2,3-dibromopropyl propan-2-yl hydrogen phosphate
CID 173449510
potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
CID 134128771
2,3-dibromopropyl carbamate
CID 541684

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dibromopropyl hydrogen phosphate?
The IUPAC name of sodium 2,3-dibromopropyl hydrogen phosphate (CID 23705153) is sodium 2,3-dibromopropyl hydrogen phosphate.
What is the SMILES notation for sodium 2,3-dibromopropyl hydrogen phosphate?
The canonical SMILES for sodium 2,3-dibromopropyl hydrogen phosphate is O=P([O-])(O)OCC(Br)CBr.[Na+].
What is the InChIKey of sodium 2,3-dibromopropyl hydrogen phosphate?
The InChIKey is MQOQQYQMOFPXPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7Br2O4P.Na/c4-1-3(5)2-9-10(6,7)8;/h3H,1-2H2,(H2,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2,3-dibromopropyl hydrogen phosphate?
sodium 2,3-dibromopropyl hydrogen phosphate has a molecular weight of 319.85 g/mol, XLogP of -2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dibromopropyl hydrogen phosphate is sourced from PubChem (CID 23705153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).