ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate

C14H20O5S — CID 79298361

IUPACethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
SMILESCCOC(=O)C(C)(O)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20O5S/c1-5-19-13(15)14(3,16)10(2)11-6-8-12(9-7-11)20(4,17)18/h6-10,16H,5H2,1-4H3
InChIKeyHRRBDSWHRXLTOA-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.51
Rot. Bonds5

About ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate

ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate (PubChem CID 79298361) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
PubChem CID79298361
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Nameethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
SMILESCCOC(=O)C(C)(O)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20O5S/c1-5-19-13(15)14(3,16)10(2)11-6-8-12(9-7-11)20(4,17)18/h6-10,16H,5H2,1-4H3
InChIKeyHRRBDSWHRXLTOA-UHFFFAOYSA-N
XLogP1.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate
CID 79304288
ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate
CID 61498386
ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237881
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
CID 60796388
ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
CID 79298470
(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746
methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate
CID 151539706
ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
CID 65236567
(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate?
The IUPAC name of ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate (CID 79298361) is ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate?
The canonical SMILES for ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate is CCOC(=O)C(C)(O)C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate?
The InChIKey is HRRBDSWHRXLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-5-19-13(15)14(3,16)10(2)11-6-8-12(9-7-11)20(4,17)18/h6-10,16H,5H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate?
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate has a molecular weight of 300.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate is sourced from PubChem (CID 79298361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).