methyl (2S)-2-hydroxy-2-methylsulfonylacetate

C4H8O5S — CID 121234359

IUPACmethyl (2S)-2-hydroxy-2-methylsulfonylacetate
SMILESCOC(=O)[C@@H](O)S(C)(=O)=O
InChIInChI=1S/C4H8O5S/c1-9-3(5)4(6)10(2,7)8/h4,6H,1-2H3/t4-/m0/s1
InChIKeyHDOOOCSSVNGLQG-BYPYZUCNSA-N
MW168.17 g/mol
LogP-1.48
Rot. Bonds2

About methyl (2S)-2-hydroxy-2-methylsulfonylacetate

methyl (2S)-2-hydroxy-2-methylsulfonylacetate (PubChem CID 121234359) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-methylsulfonylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-methylsulfonylacetate
PubChem CID121234359
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Namemethyl (2S)-2-hydroxy-2-methylsulfonylacetate
SMILESCOC(=O)[C@@H](O)S(C)(=O)=O
InChIInChI=1S/C4H8O5S/c1-9-3(5)4(6)10(2,7)8/h4,6H,1-2H3/t4-/m0/s1
InChIKeyHDOOOCSSVNGLQG-BYPYZUCNSA-N
XLogP-1.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-methylsulfonylacetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-methylsulfonylacetate (CID 121234359) is methyl (2S)-2-hydroxy-2-methylsulfonylacetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-methylsulfonylacetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-methylsulfonylacetate is COC(=O)[C@@H](O)S(C)(=O)=O.
What is the InChIKey of methyl (2S)-2-hydroxy-2-methylsulfonylacetate?
The InChIKey is HDOOOCSSVNGLQG-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H8O5S/c1-9-3(5)4(6)10(2,7)8/h4,6H,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-methylsulfonylacetate?
methyl (2S)-2-hydroxy-2-methylsulfonylacetate has a molecular weight of 168.17 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-methylsulfonylacetate is sourced from PubChem (CID 121234359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).