methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate

C11H14O5S — CID 175120502

IUPACmethyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
SMILESCOC(=O)C(C(O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C11H14O5S/c1-16-11(13)10(17(2,14)15)9(12)8-6-4-3-5-7-8/h3-7,9-10,12H,1-2H3
InChIKeyRUKMKUAPXBYESX-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.31
Rot. Bonds4

About methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate

methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate (PubChem CID 175120502) has the molecular formula C11H14O5S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
PubChem CID175120502
Molecular FormulaC11H14O5S
Molecular Weight258.30 g/mol
Exact Mass258.06
IUPAC Namemethyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
SMILESCOC(=O)C(C(O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C11H14O5S/c1-16-11(13)10(17(2,14)15)9(12)8-6-4-3-5-7-8/h3-7,9-10,12H,1-2H3
InChIKeyRUKMKUAPXBYESX-UHFFFAOYSA-N
XLogP0.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
CID 69139262
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
2-iodo-2-methylsulfonyl-1-phenylethanol
CID 102550063
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate
CID 115624418
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate?
The IUPAC name of methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate (CID 175120502) is methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate?
The canonical SMILES for methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate is COC(=O)C(C(O)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate?
The InChIKey is RUKMKUAPXBYESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-16-11(13)10(17(2,14)15)9(12)8-6-4-3-5-7-8/h3-7,9-10,12H,1-2H3.
What are the key properties of methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate?
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate has a molecular weight of 258.30 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate is sourced from PubChem (CID 175120502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).