(1-diethoxyphosphoryloxy-2-iodoethyl) benzoate

C13H18IO6P — CID 11732693

IUPAC(1-diethoxyphosphoryloxy-2-iodoethyl) benzoate
SMILESCCOP(=O)(OCC)OC(CI)OC(=O)c1ccccc1
InChIInChI=1S/C13H18IO6P/c1-3-17-21(16,18-4-2)20-12(10-14)19-13(15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyBYLWCMFMNVLZJF-UHFFFAOYSA-N
MW428.16 g/mol
LogP3.80
Rot. Bonds9

About (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate

(1-diethoxyphosphoryloxy-2-iodoethyl) benzoate (PubChem CID 11732693) has the molecular formula C13H18IO6P and a molecular weight of 428.16 g/mol. Its IUPAC name is (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate.

Molecular Properties

Compound Name(1-diethoxyphosphoryloxy-2-iodoethyl) benzoate
PubChem CID11732693
Molecular FormulaC13H18IO6P
Molecular Weight428.16 g/mol
Exact Mass427.99
IUPAC Name(1-diethoxyphosphoryloxy-2-iodoethyl) benzoate
SMILESCCOP(=O)(OCC)OC(CI)OC(=O)c1ccccc1
InChIInChI=1S/C13H18IO6P/c1-3-17-21(16,18-4-2)20-12(10-14)19-13(15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyBYLWCMFMNVLZJF-UHFFFAOYSA-N
XLogP3.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.16
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate
CID 101163343
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] diethyl phosphate
CID 10319264
ethane-1,2-diol;ethoxyethane;propan-2-yl benzoate
CID 67501931
dibenzyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 59169038
1-dimethoxyphosphorylpropyl benzoate
CID 134920574
1-aminopropyl benzoate;copper
CID 70588917
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536

Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate?
The IUPAC name of (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate (CID 11732693) is (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate.
What is the SMILES notation for (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate?
The canonical SMILES for (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate is CCOP(=O)(OCC)OC(CI)OC(=O)c1ccccc1.
What is the InChIKey of (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate?
The InChIKey is BYLWCMFMNVLZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IO6P/c1-3-17-21(16,18-4-2)20-12(10-14)19-13(15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate?
(1-diethoxyphosphoryloxy-2-iodoethyl) benzoate has a molecular weight of 428.16 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryloxy-2-iodoethyl) benzoate is sourced from PubChem (CID 11732693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).