[4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium

C6H9Cl2O3P — CID 57346893

IUPAC[4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium
SMILESO=[P+]([O-])OC=C(CCCl)CCCl
InChIInChI=1S/C6H9Cl2O3P/c7-3-1-6(2-4-8)5-11-12(9)10/h5H,1-4H2
InChIKeyRTXCFIRLVGFVLC-UHFFFAOYSA-N
MW231.01 g/mol
LogP2.16
Rot. Bonds6

About [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium

[4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium (PubChem CID 57346893) has the molecular formula C6H9Cl2O3P and a molecular weight of 231.01 g/mol. Its IUPAC name is [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium.

Molecular Properties

Compound Name[4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium
PubChem CID57346893
Molecular FormulaC6H9Cl2O3P
Molecular Weight231.01 g/mol
Exact Mass229.97
IUPAC Name[4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium
SMILESO=[P+]([O-])OC=C(CCCl)CCCl
InChIInChI=1S/C6H9Cl2O3P/c7-3-1-6(2-4-8)5-11-12(9)10/h5H,1-4H2
InChIKeyRTXCFIRLVGFVLC-UHFFFAOYSA-N
XLogP2.16
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.01
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-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 [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium?
The IUPAC name of [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium (CID 57346893) is [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium.
What is the SMILES notation for [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium?
The canonical SMILES for [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium is O=[P+]([O-])OC=C(CCCl)CCCl.
What is the InChIKey of [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium?
The InChIKey is RTXCFIRLVGFVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl2O3P/c7-3-1-6(2-4-8)5-11-12(9)10/h5H,1-4H2.
What are the key properties of [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium?
[4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium has a molecular weight of 231.01 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-chloroethyl)but-1-enoxy]-oxido-oxophosphanium is sourced from PubChem (CID 57346893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).