ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate

C23H31O6PS — CID 140982333

IUPACethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)(CPCOS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C23H31O6PS/c1-4-27-22(24)23(28-5-2,16-15-20-9-7-6-8-10-20)17-30-18-29-31(25,26)21-13-11-19(3)12-14-21/h6-14,30H,4-5,15-18H2,1-3H3
InChIKeyVPMUMMXIGNMFMS-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.31
Rot. Bonds13

About ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate

ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate (PubChem CID 140982333) has the molecular formula C23H31O6PS and a molecular weight of 466.54 g/mol. Its IUPAC name is ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate
PubChem CID140982333
Molecular FormulaC23H31O6PS
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC Nameethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)(CPCOS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C23H31O6PS/c1-4-27-22(24)23(28-5-2,16-15-20-9-7-6-8-10-20)17-30-18-29-31(25,26)21-13-11-19(3)12-14-21/h6-14,30H,4-5,15-18H2,1-3H3
InChIKeyVPMUMMXIGNMFMS-UHFFFAOYSA-N
XLogP4.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate
CID 140982335
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
CID 146318742
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate?
The IUPAC name of ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate (CID 140982333) is ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)(CPCOS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate?
The InChIKey is VPMUMMXIGNMFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O6PS/c1-4-27-22(24)23(28-5-2,16-15-20-9-7-6-8-10-20)17-30-18-29-31(25,26)21-13-11-19(3)12-14-21/h6-14,30H,4-5,15-18H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate?
ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate has a molecular weight of 466.54 g/mol, XLogP of 4.31, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate is sourced from PubChem (CID 140982333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).