bis[4-(trichloromethyl)phenyl] hydrogen phosphate

C14H9Cl6O4P — CID 87933742

IUPACbis[4-(trichloromethyl)phenyl] hydrogen phosphate
SMILESO=P(O)(Oc1ccc(C(Cl)(Cl)Cl)cc1)Oc1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H9Cl6O4P/c15-13(16,17)9-1-5-11(6-2-9)23-25(21,22)24-12-7-3-10(4-8-12)14(18,19)20/h1-8H,(H,21,22)
InChIKeyVSTIIANVFSADRB-UHFFFAOYSA-N
MW484.91 g/mol
LogP6.90
Rot. Bonds4

About bis[4-(trichloromethyl)phenyl] hydrogen phosphate

bis[4-(trichloromethyl)phenyl] hydrogen phosphate (PubChem CID 87933742) has the molecular formula C14H9Cl6O4P and a molecular weight of 484.91 g/mol. Its IUPAC name is bis[4-(trichloromethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[4-(trichloromethyl)phenyl] hydrogen phosphate
PubChem CID87933742
Molecular FormulaC14H9Cl6O4P
Molecular Weight484.91 g/mol
Exact Mass481.84
IUPAC Namebis[4-(trichloromethyl)phenyl] hydrogen phosphate
SMILESO=P(O)(Oc1ccc(C(Cl)(Cl)Cl)cc1)Oc1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H9Cl6O4P/c15-13(16,17)9-1-5-11(6-2-9)23-25(21,22)24-12-7-3-10(4-8-12)14(18,19)20/h1-8H,(H,21,22)
InChIKeyVSTIIANVFSADRB-UHFFFAOYSA-N
XLogP6.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.91
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;bis(4-tert-butylphenyl) hydrogen phosphate;hydride
CID 174748805
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
1-(trichloromethyl)-4-[4-(trichloromethyl)phenoxy]benzene
CID 14093485
[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate
CID 87621528
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
chloroform;diphenyl hydrogen phosphate
CID 174899919
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
1-tert-butyl-4-[chloro(methyl)phosphoryl]oxybenzene
CID 71670386
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
(4-tritylphenyl) dihydrogen phosphate
CID 154267652

Frequently Asked Questions

What is the IUPAC name of bis[4-(trichloromethyl)phenyl] hydrogen phosphate?
The IUPAC name of bis[4-(trichloromethyl)phenyl] hydrogen phosphate (CID 87933742) is bis[4-(trichloromethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for bis[4-(trichloromethyl)phenyl] hydrogen phosphate?
The canonical SMILES for bis[4-(trichloromethyl)phenyl] hydrogen phosphate is O=P(O)(Oc1ccc(C(Cl)(Cl)Cl)cc1)Oc1ccc(C(Cl)(Cl)Cl)cc1.
What is the InChIKey of bis[4-(trichloromethyl)phenyl] hydrogen phosphate?
The InChIKey is VSTIIANVFSADRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl6O4P/c15-13(16,17)9-1-5-11(6-2-9)23-25(21,22)24-12-7-3-10(4-8-12)14(18,19)20/h1-8H,(H,21,22).
What are the key properties of bis[4-(trichloromethyl)phenyl] hydrogen phosphate?
bis[4-(trichloromethyl)phenyl] hydrogen phosphate has a molecular weight of 484.91 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trichloromethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 87933742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).