(1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate

C5H11Br2O5P — CID 87451937

IUPAC(1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate
SMILESCC(C)(CO)C(Br)(Br)OP(=O)(O)O
InChIInChI=1S/C5H11Br2O5P/c1-4(2,3-8)5(6,7)12-13(9,10)11/h8H,3H2,1-2H3,(H2,9,10,11)
InChIKeyJFXWKHVJMKPOIJ-UHFFFAOYSA-N
MW341.92 g/mol
LogP1.56
Rot. Bonds4

About (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate

(1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate (PubChem CID 87451937) has the molecular formula C5H11Br2O5P and a molecular weight of 341.92 g/mol. Its IUPAC name is (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate
PubChem CID87451937
Molecular FormulaC5H11Br2O5P
Molecular Weight341.92 g/mol
Exact Mass339.87
IUPAC Name(1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate
SMILESCC(C)(CO)C(Br)(Br)OP(=O)(O)O
InChIInChI=1S/C5H11Br2O5P/c1-4(2,3-8)5(6,7)12-13(9,10)11/h8H,3H2,1-2H3,(H2,9,10,11)
InChIKeyJFXWKHVJMKPOIJ-UHFFFAOYSA-N
XLogP1.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.92
LogP ≤ 51.56
H-Bond Donors ≤ 53
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 (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate?
The IUPAC name of (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate (CID 87451937) is (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate.
What is the SMILES notation for (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate?
The canonical SMILES for (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate is CC(C)(CO)C(Br)(Br)OP(=O)(O)O.
What is the InChIKey of (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate?
The InChIKey is JFXWKHVJMKPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Br2O5P/c1-4(2,3-8)5(6,7)12-13(9,10)11/h8H,3H2,1-2H3,(H2,9,10,11).
What are the key properties of (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate?
(1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate has a molecular weight of 341.92 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dibromo-3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate is sourced from PubChem (CID 87451937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).