3-(Sulfooxy)benzenepropanoic acid
Basic information
- CAS
86321-32-6- Standard SMILES
O=C(O)CCc1cccc(OS(=O)(=O)O)c1- InChIKey
IQWLPDPKVFZEOK-UHFFFAOYSA-N- Molecular formula
- C9H10O6S
- Average molar mass
- 246.24 g/mol
- Monoisotopic mass
- 246.01980921
Overview
3-(3-sulfooxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is a monocarboxylic acid and an aryl sulfate. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).
Names & identifiers
- Preferred name
- 3-(Sulfooxy)benzenepropanoic acid
- IUPAC
- 3-(3-sulfooxyphenyl)propanoic acid
- English name
- 3-(3-sulfooxyphenyl)propanoic acid
- Molecular formula
- C9H10O6S
- Molecular weight
- 246.24
Names & synonyms
3-(3-sulfooxyphenyl)propanoic Acid86321-32-63-[3-(sulfooxy)phenyl]propanoic acid3-(3-(Sulfooxy)phenyl)propanoic acidCHEBI:64414DTXSID70235488RefChem:1067237DTXCID701579793-(Sulfooxy)benzenepropanoic acidmhppa sulfate3-(m-sulfooxyphenyl)propanoic acid3-(3-hydroxyphenyl)propanoic acid sulfate
Show more names
Benzenepropanoic acid, 3-(sulfooxy)-
SCHEMBL17164599MFCD305503363-(3-(sulfooxy)phenyl) propanoic acidPD167630SY4660973-(3-Hydroxyphenyl)propionic acid sulfateHY-160236CS-0927162
Database identifiers
- CAS
86321-32-6- PubChem CID
- 187488
- DTXSID
DTXSID70235488- ChEBI
CHEBI:64414
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Density
- 1.544 · 1.544±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- Methanol: soluble
- form
- A crystalline solid
- pka
- -3.96 · -3.96±0.18(Predicted)
Chemistry & industry
Applications
Uses3-(3-Sulfooxyphenyl)propanoic acid (compound M14) is a metabolite of an anti-dementia agent namely echinacoside. 3-(3-Sulfooxyphenyl)propanoic acid has the potential for the research of neurological and behavioral disorders[1][2].
Additional notes
DefinitionChEBI: 3-(3-sulfooxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).
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