[methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate

C9H21Cl3O7P2 — CID 6455455

IUPAC[methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate
SMILESCOP(C)(=O)OC.O=P(OCCCl)(OCCCl)OCCCl
InChIInChI=1S/C6H12Cl3O4P.C3H9O3P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9;1-5-7(3,4)6-2/h1-6H2;1-3H3
InChIKeyNYTDWHUPUMONPZ-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.96
Rot. Bonds11

About [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate

[methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate (PubChem CID 6455455) has the molecular formula C9H21Cl3O7P2 and a molecular weight of 409.57 g/mol. Its IUPAC name is [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate.

Molecular Properties

Compound Name[methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate
PubChem CID6455455
Molecular FormulaC9H21Cl3O7P2
Molecular Weight409.57 g/mol
Exact Mass407.98
IUPAC Name[methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate
SMILESCOP(C)(=O)OC.O=P(OCCCl)(OCCCl)OCCCl
InChIInChI=1S/C6H12Cl3O4P.C3H9O3P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9;1-5-7(3,4)6-2/h1-6H2;1-3H3
InChIKeyNYTDWHUPUMONPZ-UHFFFAOYSA-N
XLogP3.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate?
The IUPAC name of [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate (CID 6455455) is [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate.
What is the SMILES notation for [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate?
The canonical SMILES for [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate is COP(C)(=O)OC.O=P(OCCCl)(OCCCl)OCCCl.
What is the InChIKey of [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate?
The InChIKey is NYTDWHUPUMONPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl3O4P.C3H9O3P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9;1-5-7(3,4)6-2/h1-6H2;1-3H3.
What are the key properties of [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate?
[methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate has a molecular weight of 409.57 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy(methyl)phosphoryl]oxymethane;tris(2-chloroethyl) phosphate is sourced from PubChem (CID 6455455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).