[2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate

C6H12Cl3O4P — CID 57093008

IUPAC[2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)(CCCl)CCCl
InChIInChI=1S/C6H12Cl3O4P/c7-3-1-6(9,2-4-8)5-13-14(10,11)12/h1-5H2,(H2,10,11,12)
InChIKeySOADFWKXXRNNPI-UHFFFAOYSA-N
MW285.49 g/mol
LogP2.33
Rot. Bonds7

About [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate

[2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate (PubChem CID 57093008) has the molecular formula C6H12Cl3O4P and a molecular weight of 285.49 g/mol. Its IUPAC name is [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate
PubChem CID57093008
Molecular FormulaC6H12Cl3O4P
Molecular Weight285.49 g/mol
Exact Mass283.95
IUPAC Name[2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)(CCCl)CCCl
InChIInChI=1S/C6H12Cl3O4P/c7-3-1-6(9,2-4-8)5-13-14(10,11)12/h1-5H2,(H2,10,11,12)
InChIKeySOADFWKXXRNNPI-UHFFFAOYSA-N
XLogP2.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate (CID 57093008) is [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate is O=P(O)(O)OCC(Cl)(CCCl)CCCl.
What is the InChIKey of [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate?
The InChIKey is SOADFWKXXRNNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl3O4P/c7-3-1-6(9,2-4-8)5-13-14(10,11)12/h1-5H2,(H2,10,11,12).
What are the key properties of [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate?
[2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate has a molecular weight of 285.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 57093008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).