bis[2-(trichloromethyl)phenyl] hydrogen phosphate

C14H9Cl6O4P — CID 87901471

IUPACbis[2-(trichloromethyl)phenyl] hydrogen phosphate
SMILESO=P(O)(Oc1ccccc1C(Cl)(Cl)Cl)Oc1ccccc1C(Cl)(Cl)Cl
InChIInChI=1S/C14H9Cl6O4P/c15-13(16,17)9-5-1-3-7-11(9)23-25(21,22)24-12-8-4-2-6-10(12)14(18,19)20/h1-8H,(H,21,22)
InChIKeyQBPKAOWWNCQLEW-UHFFFAOYSA-N
MW484.91 g/mol
LogP6.90
Rot. Bonds4

About bis[2-(trichloromethyl)phenyl] hydrogen phosphate

bis[2-(trichloromethyl)phenyl] hydrogen phosphate (PubChem CID 87901471) has the molecular formula C14H9Cl6O4P and a molecular weight of 484.91 g/mol. Its IUPAC name is bis[2-(trichloromethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2-(trichloromethyl)phenyl] hydrogen phosphate
PubChem CID87901471
Molecular FormulaC14H9Cl6O4P
Molecular Weight484.91 g/mol
Exact Mass481.84
IUPAC Namebis[2-(trichloromethyl)phenyl] hydrogen phosphate
SMILESO=P(O)(Oc1ccccc1C(Cl)(Cl)Cl)Oc1ccccc1C(Cl)(Cl)Cl
InChIInChI=1S/C14H9Cl6O4P/c15-13(16,17)9-5-1-3-7-11(9)23-25(21,22)24-12-8-4-2-6-10(12)14(18,19)20/h1-8H,(H,21,22)
InChIKeyQBPKAOWWNCQLEW-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

(2-tert-butylphenyl) chloro hydrogen phosphate
CID 67980100
bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate
CID 68547642
(2-tritylphenyl) dihydrogen phosphate
CID 69421021
bis(2-prop-2-enylphenyl) hydrogen phosphate
CID 68656699
(2-chlorophenyl) nitro hydrogen phosphate
CID 139740859
1-tert-butyl-2-[(2-tert-butylphenoxy)-chlorophosphoryl]oxybenzene
CID 15755466
1-tert-butyl-2-dichlorophosphoryloxybenzene
CID 22751830
[2-(trichloromethyl)phenyl] cyanate
CID 70465600
bis[4-(trichloromethyl)phenyl] hydrogen phosphate
CID 87933742
(2-chlorophenyl) dihydrogen phosphate dichloride
CID 20976937
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
phenyl (2-phenylphenyl) hydrogen phosphate
CID 21401890

Frequently Asked Questions

What is the IUPAC name of bis[2-(trichloromethyl)phenyl] hydrogen phosphate?
The IUPAC name of bis[2-(trichloromethyl)phenyl] hydrogen phosphate (CID 87901471) is bis[2-(trichloromethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for bis[2-(trichloromethyl)phenyl] hydrogen phosphate?
The canonical SMILES for bis[2-(trichloromethyl)phenyl] hydrogen phosphate is O=P(O)(Oc1ccccc1C(Cl)(Cl)Cl)Oc1ccccc1C(Cl)(Cl)Cl.
What is the InChIKey of bis[2-(trichloromethyl)phenyl] hydrogen phosphate?
The InChIKey is QBPKAOWWNCQLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl6O4P/c15-13(16,17)9-5-1-3-7-11(9)23-25(21,22)24-12-8-4-2-6-10(12)14(18,19)20/h1-8H,(H,21,22).
What are the key properties of bis[2-(trichloromethyl)phenyl] hydrogen phosphate?
bis[2-(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[2-(trichloromethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 87901471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).