methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate

C15H22O5S — CID 79304288

IUPACmethyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate
SMILESCOC(=O)C(O)(C(C)C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H22O5S/c1-10(2)15(17,14(16)20-4)11(3)12-6-8-13(9-7-12)21(5,18)19/h6-11,17H,1-5H3
InChIKeyQXPVPHYSGXJSNW-UHFFFAOYSA-N
MW314.40 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate

methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate (PubChem CID 79304288) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate
PubChem CID79304288
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Namemethyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate
SMILESCOC(=O)C(O)(C(C)C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H22O5S/c1-10(2)15(17,14(16)20-4)11(3)12-6-8-13(9-7-12)21(5,18)19/h6-11,17H,1-5H3
InChIKeyQXPVPHYSGXJSNW-UHFFFAOYSA-N
XLogP1.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate
CID 79298782
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
CID 79298361
methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate
CID 151539706
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine
CID 60817783
methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate
CID 64719798
N,N-dimethyl-3-[1-(4-methylsulfonylphenyl)ethylamino]propanamide
CID 60925806

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate?
The IUPAC name of methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate (CID 79304288) is methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate.
What is the SMILES notation for methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate?
The canonical SMILES for methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate is COC(=O)C(O)(C(C)C)C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate?
The InChIKey is QXPVPHYSGXJSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-10(2)15(17,14(16)20-4)11(3)12-6-8-13(9-7-12)21(5,18)19/h6-11,17H,1-5H3.
What are the key properties of methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate?
methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate has a molecular weight of 314.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate is sourced from PubChem (CID 79304288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).