1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane

C6H14ClO4P2- — CID 101210271

IUPAC1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane
SMILESCCOP(=O)([CH-]P(C)(=O)Cl)OCC
InChIInChI=1S/C6H14ClO4P2/c1-4-10-13(9,11-5-2)6-12(3,7)8/h6H,4-5H2,1-3H3/q-1
InChIKeyWNLKTNLOKKIARH-UHFFFAOYSA-N
MW247.57 g/mol
LogP3.52
Rot. Bonds6

About 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane

1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane (PubChem CID 101210271) has the molecular formula C6H14ClO4P2- and a molecular weight of 247.57 g/mol. Its IUPAC name is 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane.

Molecular Properties

Compound Name1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane
PubChem CID101210271
Molecular FormulaC6H14ClO4P2-
Molecular Weight247.57 g/mol
Exact Mass247.01
IUPAC Name1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane
SMILESCCOP(=O)([CH-]P(C)(=O)Cl)OCC
InChIInChI=1S/C6H14ClO4P2/c1-4-10-13(9,11-5-2)6-12(3,7)8/h6H,4-5H2,1-3H3/q-1
InChIKeyWNLKTNLOKKIARH-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.57
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane with MolForge

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

Launch Full Analysis

Related Compounds

1-[ethoxy(ethyl)phosphoryl]oxyethane
CID 23416652
aluminum;triethyl phosphate;phosphate
CID 174993171
N-chloro-N-[chloro(ethoxy)phosphoryl]ethanamine
CID 174765823
1-[chloro(ethoxy)phosphoryl]pentane
CID 13101834
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
triethyl phosphate;bis(trimethylsilane)
CID 175760856
hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
sulfur trioxide;triethyl phosphate
CID 86745268
1-[chloro(ethoxy)phosphoryl]docosane
CID 71395533
1-chloro-1-diethoxyphosphorylethene
CID 11481045
CID 87274277
CID 87274277
2-chloro-N-diethoxyphosphorylethanamine
CID 11127656

Frequently Asked Questions

What is the IUPAC name of 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane?
The IUPAC name of 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane (CID 101210271) is 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane.
What is the SMILES notation for 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane?
The canonical SMILES for 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane is CCOP(=O)([CH-]P(C)(=O)Cl)OCC.
What is the InChIKey of 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane?
The InChIKey is WNLKTNLOKKIARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClO4P2/c1-4-10-13(9,11-5-2)6-12(3,7)8/h6H,4-5H2,1-3H3/q-1.
What are the key properties of 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane?
1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane has a molecular weight of 247.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[chloro(methyl)phosphoryl]methyl-ethoxyphosphoryl]oxyethane is sourced from PubChem (CID 101210271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).