3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid

C15H20O9S — CID 167473675

IUPAC3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc(O)c(OC)c1)S(=O)(=O)O
InChIInChI=1S/C15H20O9S/c1-4-23-14(17)12(15(18)24-5-2)13(25(19,20)21)9-6-7-10(16)11(8-9)22-3/h6-8,12-13,16H,4-5H2,1-3H3,(H,19,20,21)
InChIKeyDOGVQTOVHMQWAG-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.07
Rot. Bonds8

About 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid

3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid (PubChem CID 167473675) has the molecular formula C15H20O9S and a molecular weight of 376.38 g/mol. Its IUPAC name is 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid
PubChem CID167473675
Molecular FormulaC15H20O9S
Molecular Weight376.38 g/mol
Exact Mass376.08
IUPAC Name3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc(O)c(OC)c1)S(=O)(=O)O
InChIInChI=1S/C15H20O9S/c1-4-23-14(17)12(15(18)24-5-2)13(25(19,20)21)9-6-7-10(16)11(8-9)22-3/h6-8,12-13,16H,4-5H2,1-3H3,(H,19,20,21)
InChIKeyDOGVQTOVHMQWAG-UHFFFAOYSA-N
XLogP1.07
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
CID 132514551
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171247388
4-hexan-2-yl-2-methoxyphenol
CID 10285881
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610
4-[(1R)-1-aminopentyl]-2-methoxyphenol;hydrochloride
CID 171203083
ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 15853140
3-ethyl-2-(4-hydroxy-3-methoxyphenyl)hexanoic acid
CID 118450223

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid (CID 167473675) is 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid is CCOC(=O)C(C(=O)OCC)C(c1ccc(O)c(OC)c1)S(=O)(=O)O.
What is the InChIKey of 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid?
The InChIKey is DOGVQTOVHMQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O9S/c1-4-23-14(17)12(15(18)24-5-2)13(25(19,20)21)9-6-7-10(16)11(8-9)22-3/h6-8,12-13,16H,4-5H2,1-3H3,(H,19,20,21).
What are the key properties of 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid?
3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid has a molecular weight of 376.38 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 167473675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).