[2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate

C24H15Cl6O12P3 — CID 11765859

IUPAC[2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1c(-c2ccc(Cl)cc2Cl)c(OP(=O)(O)O)c(-c2ccc(Cl)cc2Cl)c(OP(=O)(O)O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl6O12P3/c25-10-1-4-13(16(28)7-10)19-22(40-43(31,32)33)20(14-5-2-11(26)8-17(14)29)24(42-45(37,38)39)21(23(19)41-44(34,35)36)15-6-3-12(27)9-18(15)30/h1-9H,(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)
InChIKeyFOGXAUJFLGOGLB-UHFFFAOYSA-N
MW801.01 g/mol
LogP9.02
Rot. Bonds9

About [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate

[2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate (PubChem CID 11765859) has the molecular formula C24H15Cl6O12P3 and a molecular weight of 801.01 g/mol. Its IUPAC name is [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate
PubChem CID11765859
Molecular FormulaC24H15Cl6O12P3
Molecular Weight801.01 g/mol
Exact Mass797.79
IUPAC Name[2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1c(-c2ccc(Cl)cc2Cl)c(OP(=O)(O)O)c(-c2ccc(Cl)cc2Cl)c(OP(=O)(O)O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl6O12P3/c25-10-1-4-13(16(28)7-10)19-22(40-43(31,32)33)20(14-5-2-11(26)8-17(14)29)24(42-45(37,38)39)21(23(19)41-44(34,35)36)15-6-3-12(27)9-18(15)30/h1-9H,(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)
InChIKeyFOGXAUJFLGOGLB-UHFFFAOYSA-N
XLogP9.02
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 59.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate with MolForge

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Related Compounds

chloro dihydrogen phosphate;1,2,4-trichlorobenzene
CID 68982489
5-chloro-2-(2,4-dichlorophenyl)phenol
CID 174783468
5-chloro-2-(2,4-dichlorophenyl)aniline
CID 70539769
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
1,4-dichlorobenzene;phosphoric acid
CID 175035024
2,4-dichloro-1-dimethylphosphoryloxybenzene
CID 20795526
dihydroxy-sulfanylidene-(2,4,6-trichlorophenoxy)-λ5-phosphane
CID 87564961
3-(2,4-dichlorophenyl)-4-fluoro-2-hydroxybenzaldehyde
CID 86608680
4-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-1-methylpyrazol-5-amine
CID 43336534
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 66601504
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684

Frequently Asked Questions

What is the IUPAC name of [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate?
The IUPAC name of [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate (CID 11765859) is [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate?
The canonical SMILES for [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate is O=P(O)(O)Oc1c(-c2ccc(Cl)cc2Cl)c(OP(=O)(O)O)c(-c2ccc(Cl)cc2Cl)c(OP(=O)(O)O)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate?
The InChIKey is FOGXAUJFLGOGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl6O12P3/c25-10-1-4-13(16(28)7-10)19-22(40-43(31,32)33)20(14-5-2-11(26)8-17(14)29)24(42-45(37,38)39)21(23(19)41-44(34,35)36)15-6-3-12(27)9-18(15)30/h1-9H,(H2,31,32,33)(H2,34,35,36)(H2,37,38,39).
What are the key properties of [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate?
[2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate has a molecular weight of 801.01 g/mol, XLogP of 9.02, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 11765859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).