[3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate

C7H14Cl3O4P — CID 175686351

IUPAC[3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate
SMILESCC(CCl)(CCl)COP(=O)(O)OCCCl
InChIInChI=1S/C7H14Cl3O4P/c1-7(4-9,5-10)6-14-15(11,12)13-3-2-8/h2-6H2,1H3,(H,11,12)
InChIKeyZPEZMEDHMDLPCP-UHFFFAOYSA-N
MW299.52 g/mol
LogP2.84
Rot. Bonds8

About [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate

[3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate (PubChem CID 175686351) has the molecular formula C7H14Cl3O4P and a molecular weight of 299.52 g/mol. Its IUPAC name is [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate.

Molecular Properties

Compound Name[3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate
PubChem CID175686351
Molecular FormulaC7H14Cl3O4P
Molecular Weight299.52 g/mol
Exact Mass297.97
IUPAC Name[3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate
SMILESCC(CCl)(CCl)COP(=O)(O)OCCCl
InChIInChI=1S/C7H14Cl3O4P/c1-7(4-9,5-10)6-14-15(11,12)13-3-2-8/h2-6H2,1H3,(H,11,12)
InChIKeyZPEZMEDHMDLPCP-UHFFFAOYSA-N
XLogP2.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate?
The IUPAC name of [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate (CID 175686351) is [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate.
What is the SMILES notation for [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate?
The canonical SMILES for [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate is CC(CCl)(CCl)COP(=O)(O)OCCCl.
What is the InChIKey of [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate?
The InChIKey is ZPEZMEDHMDLPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl3O4P/c1-7(4-9,5-10)6-14-15(11,12)13-3-2-8/h2-6H2,1H3,(H,11,12).
What are the key properties of [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate?
[3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate has a molecular weight of 299.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(chloromethyl)-2-methylpropyl] 2-chloroethyl hydrogen phosphate is sourced from PubChem (CID 175686351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).