3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid

C22H34O6S — CID 10895207

IUPAC3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CS(=O)CCC(=O)O)cc1
InChIInChI=1S/C22H34O6S/c1-2-3-4-5-6-7-8-9-15-27-20-10-12-21(13-11-20)28-17-19(23)18-29(26)16-14-22(24)25/h10-13H,2-9,14-18H2,1H3,(H,24,25)
InChIKeyMLJPDWNUFAQEES-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.38
Rot. Bonds18

About 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid

3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid (PubChem CID 10895207) has the molecular formula C22H34O6S and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid
PubChem CID10895207
Molecular FormulaC22H34O6S
Molecular Weight426.58 g/mol
Exact Mass426.21
IUPAC Name3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CS(=O)CCC(=O)O)cc1
InChIInChI=1S/C22H34O6S/c1-2-3-4-5-6-7-8-9-15-27-20-10-12-21(13-11-20)28-17-19(23)18-29(26)16-14-22(24)25/h10-13H,2-9,14-18H2,1H3,(H,24,25)
InChIKeyMLJPDWNUFAQEES-UHFFFAOYSA-N
XLogP4.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10873291
4-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-butyric acid
CID 10894834
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propane-1-sulfonyl]-propionic acid
CID 10928361
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10949632
4-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-butyric acid
CID 10971946
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-pentanoic acid
CID 11026231
3-[2-Oxo-3-(4-tetradecyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11027021
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-pentanoic acid
CID 11102211
{[2-(4-{2-[(Carboxymethyl)sulfanyl]ethoxy}phenoxy)ethyl]sulfanyl}acetic acid
CID 7314253
3-[3-(4-Decyloxy-phenoxy)-2-hydroxy-propylsulfanyl]-propionic acid
CID 10938543
[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-acetic acid
CID 10992945
3-[3-(2-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 11058680

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid?
The IUPAC name of 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid (CID 10895207) is 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid?
The canonical SMILES for 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid is CCCCCCCCCCOc1ccc(OCC(=O)CS(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid?
The InChIKey is MLJPDWNUFAQEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6S/c1-2-3-4-5-6-7-8-9-15-27-20-10-12-21(13-11-20)28-17-19(23)18-29(26)16-14-22(24)25/h10-13H,2-9,14-18H2,1H3,(H,24,25).
What are the key properties of 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid?
3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid has a molecular weight of 426.58 g/mol, XLogP of 4.38, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpropanoic acid is sourced from PubChem (CID 10895207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).