tris(3,4-dichlorophenyl) phosphate

C18H9Cl6O4P — CID 101310939

IUPACtris(3,4-dichlorophenyl) phosphate
SMILESO=P(Oc1ccc(Cl)c(Cl)c1)(Oc1ccc(Cl)c(Cl)c1)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H9Cl6O4P/c19-13-4-1-10(7-16(13)22)26-29(25,27-11-2-5-14(20)17(23)8-11)28-12-3-6-15(21)18(24)9-12/h1-9H
InChIKeyOCMLXBHSVFDXIT-UHFFFAOYSA-N
MW532.96 g/mol
LogP9.25
Rot. Bonds6

About tris(3,4-dichlorophenyl) phosphate

tris(3,4-dichlorophenyl) phosphate (PubChem CID 101310939) has the molecular formula C18H9Cl6O4P and a molecular weight of 532.96 g/mol. Its IUPAC name is tris(3,4-dichlorophenyl) phosphate.

Molecular Properties

Compound Nametris(3,4-dichlorophenyl) phosphate
PubChem CID101310939
Molecular FormulaC18H9Cl6O4P
Molecular Weight532.96 g/mol
Exact Mass529.84
IUPAC Nametris(3,4-dichlorophenyl) phosphate
SMILESO=P(Oc1ccc(Cl)c(Cl)c1)(Oc1ccc(Cl)c(Cl)c1)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H9Cl6O4P/c19-13-4-1-10(7-16(13)22)26-29(25,27-11-2-5-14(20)17(23)8-11)28-12-3-6-15(21)18(24)9-12/h1-9H
InChIKeyOCMLXBHSVFDXIT-UHFFFAOYSA-N
XLogP9.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 59.25
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(3,4-dichlorophenyl) phosphate?
The IUPAC name of tris(3,4-dichlorophenyl) phosphate (CID 101310939) is tris(3,4-dichlorophenyl) phosphate.
What is the SMILES notation for tris(3,4-dichlorophenyl) phosphate?
The canonical SMILES for tris(3,4-dichlorophenyl) phosphate is O=P(Oc1ccc(Cl)c(Cl)c1)(Oc1ccc(Cl)c(Cl)c1)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tris(3,4-dichlorophenyl) phosphate?
The InChIKey is OCMLXBHSVFDXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl6O4P/c19-13-4-1-10(7-16(13)22)26-29(25,27-11-2-5-14(20)17(23)8-11)28-12-3-6-15(21)18(24)9-12/h1-9H.
What are the key properties of tris(3,4-dichlorophenyl) phosphate?
tris(3,4-dichlorophenyl) phosphate has a molecular weight of 532.96 g/mol, XLogP of 9.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,4-dichlorophenyl) phosphate is sourced from PubChem (CID 101310939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).