(4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate

C9H10Cl3O4P — CID 71328332

IUPAC(4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate
SMILESO=P(O)(Oc1ccc(Cl)cc1)OC(Cl)CCCl
InChIInChI=1S/C9H10Cl3O4P/c10-6-5-9(12)16-17(13,14)15-8-3-1-7(11)2-4-8/h1-4,9H,5-6H2,(H,13,14)
InChIKeyMKXVUORRNQQBAO-UHFFFAOYSA-N
MW319.51 g/mol
LogP4.03
Rot. Bonds6

About (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate

(4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate (PubChem CID 71328332) has the molecular formula C9H10Cl3O4P and a molecular weight of 319.51 g/mol. Its IUPAC name is (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate.

Molecular Properties

Compound Name(4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate
PubChem CID71328332
Molecular FormulaC9H10Cl3O4P
Molecular Weight319.51 g/mol
Exact Mass317.94
IUPAC Name(4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate
SMILESO=P(O)(Oc1ccc(Cl)cc1)OC(Cl)CCCl
InChIInChI=1S/C9H10Cl3O4P/c10-6-5-9(12)16-17(13,14)15-8-3-1-7(11)2-4-8/h1-4,9H,5-6H2,(H,13,14)
InChIKeyMKXVUORRNQQBAO-UHFFFAOYSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 54.03
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

bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
CID 99116567
chloroform;diphenyl hydrogen phosphate
CID 174899919
[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate
CID 70605204
1,4-dichlorobenzene;phosphoric acid
CID 175035024
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
disodium;[(4-chlorophenoxy)-hydroxyphosphoryl]formic acid;hydride
CID 173417372
N-(4-chlorobutyl)-2-(4-chlorophenoxy)acetamide
CID 106845414
1-(4-chlorophenoxy)propylphosphonic acid
CID 67896199
pentan-3-yl phenyl hydrogen phosphate
CID 175461995
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
(4-chlorophenyl)methyl-phenoxyphosphinic acid
CID 22932200
bis[4-(trichloromethyl)phenyl] hydrogen phosphate
CID 87933742

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate?
The IUPAC name of (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate (CID 71328332) is (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate.
What is the SMILES notation for (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate?
The canonical SMILES for (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate is O=P(O)(Oc1ccc(Cl)cc1)OC(Cl)CCCl.
What is the InChIKey of (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate?
The InChIKey is MKXVUORRNQQBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3O4P/c10-6-5-9(12)16-17(13,14)15-8-3-1-7(11)2-4-8/h1-4,9H,5-6H2,(H,13,14).
What are the key properties of (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate?
(4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate has a molecular weight of 319.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate is sourced from PubChem (CID 71328332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).