tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate

C15H24Br9O4P — CID 19432134

IUPACtris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
SMILESCC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C15H24Br9O4P/c1-10(2,7-16)13(19,20)26-29(25,27-14(21,22)11(3,4)8-17)28-15(23,24)12(5,6)9-18/h7-9H2,1-6H3
InChIKeyJEJAMASKDTUEBZ-UHFFFAOYSA-N
MW1018.46 g/mol
LogP10.74
Rot. Bonds12

About tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate

tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate (PubChem CID 19432134) has the molecular formula C15H24Br9O4P and a molecular weight of 1018.46 g/mol. Its IUPAC name is tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate.

Molecular Properties

Compound Nametris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
PubChem CID19432134
Molecular FormulaC15H24Br9O4P
Molecular Weight1018.46 g/mol
Exact Mass1009.41
IUPAC Nametris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
SMILESCC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C15H24Br9O4P/c1-10(2,7-16)13(19,20)26-29(25,27-14(21,22)11(3,4)8-17)28-15(23,24)12(5,6)9-18/h7-9H2,1-6H3
InChIKeyJEJAMASKDTUEBZ-UHFFFAOYSA-N
XLogP10.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.46
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The IUPAC name of tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate (CID 19432134) is tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate.
What is the SMILES notation for tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The canonical SMILES for tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate is CC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr.
What is the InChIKey of tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The InChIKey is JEJAMASKDTUEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Br9O4P/c1-10(2,7-16)13(19,20)26-29(25,27-14(21,22)11(3,4)8-17)28-15(23,24)12(5,6)9-18/h7-9H2,1-6H3.
What are the key properties of tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate has a molecular weight of 1018.46 g/mol, XLogP of 10.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate is sourced from PubChem (CID 19432134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).