dibenzyl chloromethyl phosphate;ethane

C17H22ClO4P — CID 144742868

IUPACdibenzyl chloromethyl phosphate;ethane
SMILESCC.O=P(OCCl)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H16ClO4P.C2H6/c16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15;1-2/h1-10H,11-13H2;1-2H3
InChIKeyRPYKARSISYWECP-UHFFFAOYSA-N
MW356.79 g/mol
LogP5.77
Rot. Bonds8

About dibenzyl chloromethyl phosphate;ethane

dibenzyl chloromethyl phosphate;ethane (PubChem CID 144742868) has the molecular formula C17H22ClO4P and a molecular weight of 356.79 g/mol. Its IUPAC name is dibenzyl chloromethyl phosphate;ethane.

Molecular Properties

Compound Namedibenzyl chloromethyl phosphate;ethane
PubChem CID144742868
Molecular FormulaC17H22ClO4P
Molecular Weight356.79 g/mol
Exact Mass356.09
IUPAC Namedibenzyl chloromethyl phosphate;ethane
SMILESCC.O=P(OCCl)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H16ClO4P.C2H6/c16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15;1-2/h1-10H,11-13H2;1-2H3
InChIKeyRPYKARSISYWECP-UHFFFAOYSA-N
XLogP5.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.79
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dibenzyl phosphate
CID 74189
Tribenzyl phosphate
CID 74359
Benzyl diethyl phosphite
CID 76006
Dibutyl 2,2,2-trifluoro-1-phenylethyl phosphate
CID 14026658
Benzyl diphenylphosphinate
CID 298803
Phosphoric acid, 2-chloro-1-phenylvinyl diethyl ester
CID 6445756
Tetrabenzyl pyrophosphate
CID 563183
Dibenzyl phosphite
CID 6334615
Phosphinic acid, (hydroxyphenylmethyl)phenyl-, ethyl ester
CID 2907640
Benzyl dibutyl phosphate
CID 21712021
[Dimethoxyphosphoryl(phenyl)methyl] dimethyl phosphate
CID 10193340
Barium dibenzylphosphate
CID 201600

Frequently Asked Questions

What is the IUPAC name of dibenzyl chloromethyl phosphate;ethane?
The IUPAC name of dibenzyl chloromethyl phosphate;ethane (CID 144742868) is dibenzyl chloromethyl phosphate;ethane.
What is the SMILES notation for dibenzyl chloromethyl phosphate;ethane?
The canonical SMILES for dibenzyl chloromethyl phosphate;ethane is CC.O=P(OCCl)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl chloromethyl phosphate;ethane?
The InChIKey is RPYKARSISYWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClO4P.C2H6/c16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15;1-2/h1-10H,11-13H2;1-2H3.
What are the key properties of dibenzyl chloromethyl phosphate;ethane?
dibenzyl chloromethyl phosphate;ethane has a molecular weight of 356.79 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl chloromethyl phosphate;ethane is sourced from PubChem (CID 144742868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).