methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate

C11H14O5S — CID 117399307

IUPACmethyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate
SMILESCOC(=O)C(O)c1ccc(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O5S/c1-7-4-5-8(10(12)11(13)16-2)6-9(7)17(3,14)15/h4-6,10,12H,1-3H3
InChIKeyIHSCKBOMLQRZEW-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.60
Rot. Bonds3

About methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate

methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate (PubChem CID 117399307) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate
PubChem CID117399307
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Namemethyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate
SMILESCOC(=O)C(O)c1ccc(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O5S/c1-7-4-5-8(10(12)11(13)16-2)6-9(7)17(3,14)15/h4-6,10,12H,1-3H3
InChIKeyIHSCKBOMLQRZEW-UHFFFAOYSA-N
XLogP0.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
2-(methylamino)-1-(4-methyl-3-methylsulfonylphenyl)ethanol
CID 117360557
methyl 2-hydroxy-2-[4-(1-methoxyethyl)phenyl]acetate
CID 117321838
ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 176666270
methyl 2-hydroxy-2-(6-methylnaphthalen-2-yl)acetate
CID 70589990
methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
CID 117399691
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
CID 174526101
4-methoxy-1-methyl-2-methylsulfonylbenzene
CID 20773204
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate (CID 117399307) is methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate is COC(=O)C(O)c1ccc(C)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate?
The InChIKey is IHSCKBOMLQRZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-7-4-5-8(10(12)11(13)16-2)6-9(7)17(3,14)15/h4-6,10,12H,1-3H3.
What are the key properties of methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate?
methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate has a molecular weight of 258.29 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate is sourced from PubChem (CID 117399307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).