tris(2-bromo-3-chlorophenyl) phosphate

C18H9Br3Cl3O4P — CID 87948325

IUPACtris(2-bromo-3-chlorophenyl) phosphate
SMILESO=P(Oc1cccc(Cl)c1Br)(Oc1cccc(Cl)c1Br)Oc1cccc(Cl)c1Br
InChIInChI=1S/C18H9Br3Cl3O4P/c19-16-10(22)4-1-7-13(16)26-29(25,27-14-8-2-5-11(23)17(14)20)28-15-9-3-6-12(24)18(15)21/h1-9H
InChIKeyKHZJLGJDNFWMPB-UHFFFAOYSA-N
MW666.31 g/mol
LogP9.58
Rot. Bonds6

About tris(2-bromo-3-chlorophenyl) phosphate

tris(2-bromo-3-chlorophenyl) phosphate (PubChem CID 87948325) has the molecular formula C18H9Br3Cl3O4P and a molecular weight of 666.31 g/mol. Its IUPAC name is tris(2-bromo-3-chlorophenyl) phosphate.

Molecular Properties

Compound Nametris(2-bromo-3-chlorophenyl) phosphate
PubChem CID87948325
Molecular FormulaC18H9Br3Cl3O4P
Molecular Weight666.31 g/mol
Exact Mass661.69
IUPAC Nametris(2-bromo-3-chlorophenyl) phosphate
SMILESO=P(Oc1cccc(Cl)c1Br)(Oc1cccc(Cl)c1Br)Oc1cccc(Cl)c1Br
InChIInChI=1S/C18H9Br3Cl3O4P/c19-16-10(22)4-1-7-13(16)26-29(25,27-14-8-2-5-11(23)17(14)20)28-15-9-3-6-12(24)18(15)21/h1-9H
InChIKeyKHZJLGJDNFWMPB-UHFFFAOYSA-N
XLogP9.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.31
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-bromo-3-chlorophenyl) phosphate?
The IUPAC name of tris(2-bromo-3-chlorophenyl) phosphate (CID 87948325) is tris(2-bromo-3-chlorophenyl) phosphate.
What is the SMILES notation for tris(2-bromo-3-chlorophenyl) phosphate?
The canonical SMILES for tris(2-bromo-3-chlorophenyl) phosphate is O=P(Oc1cccc(Cl)c1Br)(Oc1cccc(Cl)c1Br)Oc1cccc(Cl)c1Br.
What is the InChIKey of tris(2-bromo-3-chlorophenyl) phosphate?
The InChIKey is KHZJLGJDNFWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br3Cl3O4P/c19-16-10(22)4-1-7-13(16)26-29(25,27-14-8-2-5-11(23)17(14)20)28-15-9-3-6-12(24)18(15)21/h1-9H.
What are the key properties of tris(2-bromo-3-chlorophenyl) phosphate?
tris(2-bromo-3-chlorophenyl) phosphate has a molecular weight of 666.31 g/mol, XLogP of 9.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-bromo-3-chlorophenyl) phosphate is sourced from PubChem (CID 87948325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).