2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid

C13H16O5S — CID 123103841

IUPAC2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)CC(=O)OCCc1ccccc1
InChIInChI=1S/C13H16O5S/c1-10(13(15)16)19(17)9-12(14)18-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)
InChIKeyLGUWQJXYPDMTRN-UHFFFAOYSA-N
MW284.33 g/mol
LogP0.99
Rot. Bonds7

About 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid

2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid (PubChem CID 123103841) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid
PubChem CID123103841
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)CC(=O)OCCc1ccccc1
InChIInChI=1S/C13H16O5S/c1-10(13(15)16)19(17)9-12(14)18-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)
InChIKeyLGUWQJXYPDMTRN-UHFFFAOYSA-N
XLogP0.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylethyl 4-methylpentanoate
CID 69256004
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
CID 169491826
2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 88766857
2-phenylethyl acetate
CID 7654
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
acetic acid;2-phenylethyl acetate
CID 174791962
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl 4-methoxybutanoate
CID 78885647
1-iodoethyl 2-phenylethyl carbonate
CID 23449049
2-phenylethyl 3-(methylamino)propanoate
CID 114998421

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid (CID 123103841) is 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid is CC(C(=O)O)S(=O)CC(=O)OCCc1ccccc1.
What is the InChIKey of 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid?
The InChIKey is LGUWQJXYPDMTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-10(13(15)16)19(17)9-12(14)18-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid?
2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid has a molecular weight of 284.33 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid is sourced from PubChem (CID 123103841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).