tris(2,6-dichlorophenyl) phosphate

C18H9Cl6O4P — CID 3826799

IUPACtris(2,6-dichlorophenyl) phosphate
SMILESO=P(Oc1c(Cl)cccc1Cl)(Oc1c(Cl)cccc1Cl)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C18H9Cl6O4P/c19-10-4-1-5-11(20)16(10)26-29(25,27-17-12(21)6-2-7-13(17)22)28-18-14(23)8-3-9-15(18)24/h1-9H
InChIKeyQBECVUCYFZIDKP-UHFFFAOYSA-N
MW532.96 g/mol
LogP9.25
Rot. Bonds6

About tris(2,6-dichlorophenyl) phosphate

tris(2,6-dichlorophenyl) phosphate (PubChem CID 3826799) has the molecular formula C18H9Cl6O4P and a molecular weight of 532.96 g/mol. Its IUPAC name is tris(2,6-dichlorophenyl) phosphate.

Molecular Properties

Compound Nametris(2,6-dichlorophenyl) phosphate
PubChem CID3826799
Molecular FormulaC18H9Cl6O4P
Molecular Weight532.96 g/mol
Exact Mass529.84
IUPAC Nametris(2,6-dichlorophenyl) phosphate
SMILESO=P(Oc1c(Cl)cccc1Cl)(Oc1c(Cl)cccc1Cl)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C18H9Cl6O4P/c19-10-4-1-5-11(20)16(10)26-29(25,27-17-12(21)6-2-7-13(17)22)28-18-14(23)8-3-9-15(18)24/h1-9H
InChIKeyQBECVUCYFZIDKP-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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Related Compounds

CID 84775
CID 84775
CID 582048
CID 582048
CID 92304
CID 92304
CID 21427
CID 21427
CID 201114
CID 201114
CID 204495
CID 204495
CID 2313173
CID 2313173
CID 77474
CID 77474
CID 69428
CID 69428
CID 108842
CID 108842
CID 4361784
CID 4361784
CID 5012072
CID 5012072

Frequently Asked Questions

What is the IUPAC name of tris(2,6-dichlorophenyl) phosphate?
The IUPAC name of tris(2,6-dichlorophenyl) phosphate (CID 3826799) is tris(2,6-dichlorophenyl) phosphate.
What is the SMILES notation for tris(2,6-dichlorophenyl) phosphate?
The canonical SMILES for tris(2,6-dichlorophenyl) phosphate is O=P(Oc1c(Cl)cccc1Cl)(Oc1c(Cl)cccc1Cl)Oc1c(Cl)cccc1Cl.
What is the InChIKey of tris(2,6-dichlorophenyl) phosphate?
The InChIKey is QBECVUCYFZIDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl6O4P/c19-10-4-1-5-11(20)16(10)26-29(25,27-17-12(21)6-2-7-13(17)22)28-18-14(23)8-3-9-15(18)24/h1-9H.
What are the key properties of tris(2,6-dichlorophenyl) phosphate?
tris(2,6-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(2,6-dichlorophenyl) phosphate is sourced from PubChem (CID 3826799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).