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

C6H10Cl2O3P+ — CID 87108416

IUPAC[4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-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/p+1
InChIKeyRTXCFIRLVGFVLC-UHFFFAOYSA-O
MW232.02 g/mol
LogP2.79
Rot. Bonds6

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

[4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium (PubChem CID 87108416) has the molecular formula C6H10Cl2O3P+ and a molecular weight of 232.02 g/mol. Its IUPAC name is [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium
PubChem CID87108416
Molecular FormulaC6H10Cl2O3P+
Molecular Weight232.02 g/mol
Exact Mass230.97
IUPAC Name[4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-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/p+1
InChIKeyRTXCFIRLVGFVLC-UHFFFAOYSA-O
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium?
The IUPAC name of [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium (CID 87108416) is [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium is O=[P+](O)OC=C(CCCl)CCCl.
What is the InChIKey of [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium?
The InChIKey is RTXCFIRLVGFVLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9Cl2O3P/c7-3-1-6(2-4-8)5-11-12(9)10/h5H,1-4H2/p+1.
What are the key properties of [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium?
[4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium has a molecular weight of 232.02 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-chloroethyl)but-1-enoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 87108416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).