3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid

C12H14O5S — CID 123114366

IUPAC3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid
SMILESO=C(O)CCS(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H14O5S/c13-11(14)6-7-18(16)9-12(15)17-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKeyRDKJOQHARFVAEJ-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.95
Rot. Bonds7

About 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid

3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid (PubChem CID 123114366) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid
PubChem CID123114366
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid
SMILESO=C(O)CCS(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H14O5S/c13-11(14)6-7-18(16)9-12(15)17-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKeyRDKJOQHARFVAEJ-UHFFFAOYSA-N
XLogP0.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(2-hydroxyethylsulfinyl)acetate
CID 123117305
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl 4-phenylbutanoate
CID 11961623
dibenzyl 4-oxoheptanedioate
CID 14639376
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 2-aminoacetate
CID 122130027
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl butanoate;propanoic acid
CID 175271849
benzyl 3-isocyanopropanoate
CID 11355952
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
5-amino-4,7-dioxo-7-phenylmethoxyheptanoic acid
CID 11334957

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid?
The IUPAC name of 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid (CID 123114366) is 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid.
What is the SMILES notation for 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid?
The canonical SMILES for 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid is O=C(O)CCS(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid?
The InChIKey is RDKJOQHARFVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c13-11(14)6-7-18(16)9-12(15)17-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14).
What are the key properties of 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid?
3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid has a molecular weight of 270.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid is sourced from PubChem (CID 123114366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).