ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate

C12H15FO5S — CID 11392138

IUPACethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FO5S/c1-3-18-11(14)12(2,15)8-19(16,17)10-6-4-9(13)5-7-10/h4-7,15H,3,8H2,1-2H3
InChIKeyOTAHPXULBDXLEX-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.91
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate

ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate (PubChem CID 11392138) has the molecular formula C12H15FO5S and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
PubChem CID11392138
Molecular FormulaC12H15FO5S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Nameethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FO5S/c1-3-18-11(14)12(2,15)8-19(16,17)10-6-4-9(13)5-7-10/h4-7,15H,3,8H2,1-2H3
InChIKeyOTAHPXULBDXLEX-UHFFFAOYSA-N
XLogP0.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-Fluorophenyl)thio]-2-hydroxy-2-methylpropanoic acid
CID 9813367
3-((4-Fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanoic acid
CID 11557985
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
2-(4-Fluorobenzenesulfonyl)propanoic acid
CID 43120489
3-(4-Fluorobenzenesulfonyl)-2-methylpropanoic acid
CID 43538267
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Methyl 2-hydroxy-2-methyl-3-(4-fluorophenylthio)-propionate
CID 21966928
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371
Ethyl 3-(4-fluorobenzenesulfonyl)propanoate
CID 43243101

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate (CID 11392138) is ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate is CCOC(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate?
The InChIKey is OTAHPXULBDXLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5S/c1-3-18-11(14)12(2,15)8-19(16,17)10-6-4-9(13)5-7-10/h4-7,15H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate?
ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate has a molecular weight of 290.31 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 11392138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).