[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate

C21H25O8PS — CID 102290490

IUPAC[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate
SMILESCCOP(=O)(OCC)C(C(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C21H25O8PS/c1-4-28-30(24,29-5-2)20(17-9-7-6-8-10-17)21(23)27-15-19(22)16-11-13-18(14-12-16)31(3,25)26/h6-14,20H,4-5,15H2,1-3H3
InChIKeyWDGIEKFYZANUQM-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.82
Rot. Bonds11

About [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate

[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate (PubChem CID 102290490) has the molecular formula C21H25O8PS and a molecular weight of 468.46 g/mol. Its IUPAC name is [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate.

Molecular Properties

Compound Name[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate
PubChem CID102290490
Molecular FormulaC21H25O8PS
Molecular Weight468.46 g/mol
Exact Mass468.10
IUPAC Name[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate
SMILESCCOP(=O)(OCC)C(C(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C21H25O8PS/c1-4-28-30(24,29-5-2)20(17-9-7-6-8-10-17)21(23)27-15-19(22)16-11-13-18(14-12-16)31(3,25)26/h6-14,20H,4-5,15H2,1-3H3
InChIKeyWDGIEKFYZANUQM-UHFFFAOYSA-N
XLogP3.82
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
2-benzhydryloxyethyl 4-methylsulfonylbenzoate
CID 31523676
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
phenacyl 2,2-diphenylacetate
CID 597416
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide
CID 10249622

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate?
The IUPAC name of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate (CID 102290490) is [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate.
What is the SMILES notation for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate?
The canonical SMILES for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate is CCOP(=O)(OCC)C(C(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate?
The InChIKey is WDGIEKFYZANUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O8PS/c1-4-28-30(24,29-5-2)20(17-9-7-6-8-10-17)21(23)27-15-19(22)16-11-13-18(14-12-16)31(3,25)26/h6-14,20H,4-5,15H2,1-3H3.
What are the key properties of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate?
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate has a molecular weight of 468.46 g/mol, XLogP of 3.82, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate is sourced from PubChem (CID 102290490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).