[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate

C9H16Br3Cl2O4P — CID 11049713

IUPAC[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
SMILESO=P(OCCCl)(OCCCl)OCC(CBr)(CBr)CBr
InChIInChI=1S/C9H16Br3Cl2O4P/c10-5-9(6-11,7-12)8-18-19(15,16-3-1-13)17-4-2-14/h1-8H2
InChIKeyCHHCYLBUMLDCCE-UHFFFAOYSA-N
MW529.82 g/mol
LogP4.79
Rot. Bonds12

About [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate

[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate (PubChem CID 11049713) has the molecular formula C9H16Br3Cl2O4P and a molecular weight of 529.82 g/mol. Its IUPAC name is [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate.

Molecular Properties

Compound Name[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
PubChem CID11049713
Molecular FormulaC9H16Br3Cl2O4P
Molecular Weight529.82 g/mol
Exact Mass525.77
IUPAC Name[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
SMILESO=P(OCCCl)(OCCCl)OCC(CBr)(CBr)CBr
InChIInChI=1S/C9H16Br3Cl2O4P/c10-5-9(6-11,7-12)8-18-19(15,16-3-1-13)17-4-2-14/h1-8H2
InChIKeyCHHCYLBUMLDCCE-UHFFFAOYSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.79
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 [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate?
The IUPAC name of [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate (CID 11049713) is [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate.
What is the SMILES notation for [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate?
The canonical SMILES for [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate is O=P(OCCCl)(OCCCl)OCC(CBr)(CBr)CBr.
What is the InChIKey of [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate?
The InChIKey is CHHCYLBUMLDCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br3Cl2O4P/c10-5-9(6-11,7-12)8-18-19(15,16-3-1-13)17-4-2-14/h1-8H2.
What are the key properties of [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate?
[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate has a molecular weight of 529.82 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate is sourced from PubChem (CID 11049713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).