[3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium

C5H9Br3O3P+ — CID 172748719

IUPAC[3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium
SMILESO=[P+](O)OCC(CBr)(CBr)CBr
InChIInChI=1S/C5H8Br3O3P/c6-1-5(2-7,3-8)4-11-12(9)10/h1-4H2/p+1
InChIKeyNWVVUYUQCNDPFN-UHFFFAOYSA-O
MW387.81 g/mol
LogP2.82
Rot. Bonds6

About [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium

[3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium (PubChem CID 172748719) has the molecular formula C5H9Br3O3P+ and a molecular weight of 387.81 g/mol. Its IUPAC name is [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium
PubChem CID172748719
Molecular FormulaC5H9Br3O3P+
Molecular Weight387.81 g/mol
Exact Mass384.78
IUPAC Name[3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium
SMILESO=[P+](O)OCC(CBr)(CBr)CBr
InChIInChI=1S/C5H8Br3O3P/c6-1-5(2-7,3-8)4-11-12(9)10/h1-4H2/p+1
InChIKeyNWVVUYUQCNDPFN-UHFFFAOYSA-O
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium?
The IUPAC name of [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium (CID 172748719) is [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium is O=[P+](O)OCC(CBr)(CBr)CBr.
What is the InChIKey of [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium?
The InChIKey is NWVVUYUQCNDPFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8Br3O3P/c6-1-5(2-7,3-8)4-11-12(9)10/h1-4H2/p+1.
What are the key properties of [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium?
[3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium has a molecular weight of 387.81 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2,2-bis(bromomethyl)propoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 172748719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).