2,3,4-trichlorobutyl dihydrogen phosphate

C4H8Cl3O4P — CID 19704570

IUPAC2,3,4-trichlorobutyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)C(Cl)CCl
InChIInChI=1S/C4H8Cl3O4P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-4H,1-2H2,(H2,8,9,10)
InChIKeyDPPXEOVGDQZHAF-UHFFFAOYSA-N
MW257.44 g/mol
LogP1.55
Rot. Bonds5

About 2,3,4-trichlorobutyl dihydrogen phosphate

2,3,4-trichlorobutyl dihydrogen phosphate (PubChem CID 19704570) has the molecular formula C4H8Cl3O4P and a molecular weight of 257.44 g/mol. Its IUPAC name is 2,3,4-trichlorobutyl dihydrogen phosphate.

Molecular Properties

Compound Name2,3,4-trichlorobutyl dihydrogen phosphate
PubChem CID19704570
Molecular FormulaC4H8Cl3O4P
Molecular Weight257.44 g/mol
Exact Mass255.92
IUPAC Name2,3,4-trichlorobutyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)C(Cl)CCl
InChIInChI=1S/C4H8Cl3O4P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-4H,1-2H2,(H2,8,9,10)
InChIKeyDPPXEOVGDQZHAF-UHFFFAOYSA-N
XLogP1.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 51.55
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 2,3,4-trichlorobutyl dihydrogen phosphate?
The IUPAC name of 2,3,4-trichlorobutyl dihydrogen phosphate (CID 19704570) is 2,3,4-trichlorobutyl dihydrogen phosphate.
What is the SMILES notation for 2,3,4-trichlorobutyl dihydrogen phosphate?
The canonical SMILES for 2,3,4-trichlorobutyl dihydrogen phosphate is O=P(O)(O)OCC(Cl)C(Cl)CCl.
What is the InChIKey of 2,3,4-trichlorobutyl dihydrogen phosphate?
The InChIKey is DPPXEOVGDQZHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl3O4P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-4H,1-2H2,(H2,8,9,10).
What are the key properties of 2,3,4-trichlorobutyl dihydrogen phosphate?
2,3,4-trichlorobutyl dihydrogen phosphate has a molecular weight of 257.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichlorobutyl dihydrogen phosphate is sourced from PubChem (CID 19704570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).