diethyl [(1S)-1-phenylethyl] phosphate

C12H19O4P — CID 10945101

IUPACdiethyl [(1S)-1-phenylethyl] phosphate
SMILESCCOP(=O)(OCC)O[C@@H](C)c1ccccc1
InChIInChI=1S/C12H19O4P/c1-4-14-17(13,15-5-2)16-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyKEHCTXDLIGSVEI-NSHDSACASA-N
MW258.25 g/mol
LogP3.95
Rot. Bonds7

About diethyl [(1S)-1-phenylethyl] phosphate

diethyl [(1S)-1-phenylethyl] phosphate (PubChem CID 10945101) has the molecular formula C12H19O4P and a molecular weight of 258.25 g/mol. Its IUPAC name is diethyl [(1S)-1-phenylethyl] phosphate.

Molecular Properties

Compound Namediethyl [(1S)-1-phenylethyl] phosphate
PubChem CID10945101
Molecular FormulaC12H19O4P
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Namediethyl [(1S)-1-phenylethyl] phosphate
SMILESCCOP(=O)(OCC)O[C@@H](C)c1ccccc1
InChIInChI=1S/C12H19O4P/c1-4-14-17(13,15-5-2)16-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyKEHCTXDLIGSVEI-NSHDSACASA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl(1-phenylethoxy)phosphinic acid
CID 154330211
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate
CID 11683306
[(1R)-1-[amino(chloro)phosphoryl]oxyethyl]benzene
CID 154300726
[bromo(phenyl)methyl]-ethoxyphosphinic acid
CID 88730556
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
(1-diethoxyphosphoryl-3-phenylpropyl) diethyl phosphate
CID 10454120
(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
CID 10545806
N-benzhydryl-1-diethoxyphosphorylpropan-2-amine
CID 10882944

Frequently Asked Questions

What is the IUPAC name of diethyl [(1S)-1-phenylethyl] phosphate?
The IUPAC name of diethyl [(1S)-1-phenylethyl] phosphate (CID 10945101) is diethyl [(1S)-1-phenylethyl] phosphate.
What is the SMILES notation for diethyl [(1S)-1-phenylethyl] phosphate?
The canonical SMILES for diethyl [(1S)-1-phenylethyl] phosphate is CCOP(=O)(OCC)O[C@@H](C)c1ccccc1.
What is the InChIKey of diethyl [(1S)-1-phenylethyl] phosphate?
The InChIKey is KEHCTXDLIGSVEI-NSHDSACASA-N. The full InChI is InChI=1S/C12H19O4P/c1-4-14-17(13,15-5-2)16-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1.
What are the key properties of diethyl [(1S)-1-phenylethyl] phosphate?
diethyl [(1S)-1-phenylethyl] phosphate has a molecular weight of 258.25 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(1S)-1-phenylethyl] phosphate is sourced from PubChem (CID 10945101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).