methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate

C13H14O6S — CID 11077363

IUPACmethyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate
SMILESCOC(=O)C[S@@](=O)CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C13H14O6S/c1-18-12(15)8-20(17)9-13(16)19-7-11(14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t20-/m1/s1
InChIKeyMNHDRGGFAYXPFI-HXUWFJFHSA-N
MW298.32 g/mol
LogP0.33
Rot. Bonds7

About methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate

methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate (PubChem CID 11077363) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate
PubChem CID11077363
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Namemethyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate
SMILESCOC(=O)C[S@@](=O)CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C13H14O6S/c1-18-12(15)8-20(17)9-13(16)19-7-11(14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t20-/m1/s1
InChIKeyMNHDRGGFAYXPFI-HXUWFJFHSA-N
XLogP0.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
CID 19132591
[2-(3-methoxyphenyl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 4271424
CID 172688243
CID 172688243
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
[2-oxo-2-(4-phenylphenyl)ethyl] 3-hydroxybutanoate
CID 602375
phenacyl (3R)-3-hydroxy-3-methylpentanoate
CID 14663335
2-phenacyloxy-1-phenylethanone
CID 12781821
phenacyl 2-[(3-methoxybenzoyl)amino]acetate
CID 2165686
O-phenacyl N,N-dimethylcarbamothioate
CID 88793573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate?
The IUPAC name of methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate (CID 11077363) is methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate.
What is the SMILES notation for methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate?
The canonical SMILES for methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate is COC(=O)C[S@@](=O)CC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate?
The InChIKey is MNHDRGGFAYXPFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C13H14O6S/c1-18-12(15)8-20(17)9-13(16)19-7-11(14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t20-/m1/s1.
What are the key properties of methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate?
methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate has a molecular weight of 298.32 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate is sourced from PubChem (CID 11077363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).