tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate

C24H15Cl6O7P — CID 141057228

IUPACtris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate
SMILESO=C(CCl)c1cccc(Cl)c1OP(=O)(Oc1c(Cl)cccc1C(=O)CCl)Oc1c(Cl)cccc1C(=O)CCl
InChIInChI=1S/C24H15Cl6O7P/c25-10-19(31)13-4-1-7-16(28)22(13)35-38(34,36-23-14(20(32)11-26)5-2-8-17(23)29)37-24-15(21(33)12-27)6-3-9-18(24)30/h1-9H,10-12H2
InChIKeyBCPYQFJUUUTBSR-UHFFFAOYSA-N
MW659.07 g/mol
LogP8.56
Rot. Bonds12

About tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate

tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate (PubChem CID 141057228) has the molecular formula C24H15Cl6O7P and a molecular weight of 659.07 g/mol. Its IUPAC name is tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate.

Molecular Properties

Compound Nametris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate
PubChem CID141057228
Molecular FormulaC24H15Cl6O7P
Molecular Weight659.07 g/mol
Exact Mass655.87
IUPAC Nametris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate
SMILESO=C(CCl)c1cccc(Cl)c1OP(=O)(Oc1c(Cl)cccc1C(=O)CCl)Oc1c(Cl)cccc1C(=O)CCl
InChIInChI=1S/C24H15Cl6O7P/c25-10-19(31)13-4-1-7-16(28)22(13)35-38(34,36-23-14(20(32)11-26)5-2-8-17(23)29)37-24-15(21(33)12-27)6-3-9-18(24)30/h1-9H,10-12H2
InChIKeyBCPYQFJUUUTBSR-UHFFFAOYSA-N
XLogP8.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.07
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 166792418
3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid
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CID 118830150
(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate
CID 87755964
2-(2,6-dichlorophenoxy)-1-(2-fluorophenyl)ethanone
CID 60626540
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
amino (2,6-dichlorophenyl) hydrogen phosphate
CID 91280240
3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028575
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
5-chloro-N,N-diethylnaphthalene-1-carboxamide
CID 50850160
1-(2-chlorophenyl)-2-phosphanylethanone
CID 144986578
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940

Frequently Asked Questions

What is the IUPAC name of tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate?
The IUPAC name of tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate (CID 141057228) is tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate.
What is the SMILES notation for tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate?
The canonical SMILES for tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate is O=C(CCl)c1cccc(Cl)c1OP(=O)(Oc1c(Cl)cccc1C(=O)CCl)Oc1c(Cl)cccc1C(=O)CCl.
What is the InChIKey of tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate?
The InChIKey is BCPYQFJUUUTBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl6O7P/c25-10-19(31)13-4-1-7-16(28)22(13)35-38(34,36-23-14(20(32)11-26)5-2-8-17(23)29)37-24-15(21(33)12-27)6-3-9-18(24)30/h1-9H,10-12H2.
What are the key properties of tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate?
tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate has a molecular weight of 659.07 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-chloro-6-(2-chloroacetyl)phenyl] phosphate is sourced from PubChem (CID 141057228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).