bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite

C18H30Cl2O6PSb — CID 23412708

IUPACbis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite
SMILESCCOP(=O)(OCC)C(O[Sb](OCC(C)Cl)OCC(C)Cl)c1ccc(C)cc1
InChIInChI=1S/C12H18O4P.2C3H6ClO.Sb/c1-4-15-17(14,16-5-2)12(13)11-8-6-10(3)7-9-11;2*1-3(4)2-5;/h6-9,12H,4-5H2,1-3H3;2*3H,2H2,1H3;/q3*-1;+3
InChIKeyJPPTUWNJPFCHEM-UHFFFAOYSA-N
MW566.07 g/mol
LogP5.55
Rot. Bonds14

About bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite

bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite (PubChem CID 23412708) has the molecular formula C18H30Cl2O6PSb and a molecular weight of 566.07 g/mol. Its IUPAC name is bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite.

Molecular Properties

Compound Namebis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite
PubChem CID23412708
Molecular FormulaC18H30Cl2O6PSb
Molecular Weight566.07 g/mol
Exact Mass564.02
IUPAC Namebis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite
SMILESCCOP(=O)(OCC)C(O[Sb](OCC(C)Cl)OCC(C)Cl)c1ccc(C)cc1
InChIInChI=1S/C12H18O4P.2C3H6ClO.Sb/c1-4-15-17(14,16-5-2)12(13)11-8-6-10(3)7-9-11;2*1-3(4)2-5;/h6-9,12H,4-5H2,1-3H3;2*3H,2H2,1H3;/q3*-1;+3
InChIKeyJPPTUWNJPFCHEM-UHFFFAOYSA-N
XLogP5.55
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
CID 101084250
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
antimony(3+);bis(2-chloropropan-1-olate);diethoxyphosphoryl-(4-methoxyphenyl)methanolate
CID 102115420
1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
CID 5325126
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705
1-[ethoxy-(4-methylphenyl)phosphoryl]-4-methylbenzene
CID 15616106
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
1-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
CID 10404973
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813

Frequently Asked Questions

What is the IUPAC name of bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite?
The IUPAC name of bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite (CID 23412708) is bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite.
What is the SMILES notation for bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite?
The canonical SMILES for bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite is CCOP(=O)(OCC)C(O[Sb](OCC(C)Cl)OCC(C)Cl)c1ccc(C)cc1.
What is the InChIKey of bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite?
The InChIKey is JPPTUWNJPFCHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4P.2C3H6ClO.Sb/c1-4-15-17(14,16-5-2)12(13)11-8-6-10(3)7-9-11;2*1-3(4)2-5;/h6-9,12H,4-5H2,1-3H3;2*3H,2H2,1H3;/q3*-1;+3.
What are the key properties of bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite?
bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite has a molecular weight of 566.07 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite is sourced from PubChem (CID 23412708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).