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3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid

PubChem CID
49844179
Structure
3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid_small.png
3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 1258842-21-5
  • 3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid
  • Dihydroisoferulic Acid 3-O-Sulfate
  • 3-(4-methoxy-3-sulfooxyphenyl)propanoic acid
  • 3-(4-Methoxy-3-(sulfooxy)phenyl)propanoic acid
Molecular Weight
276.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2011-01-31
  • Modify:
    2024-12-07
Description
Dihydro isoferulate 3-O-sulfate is an aryl sulfate.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-methoxy-3-sulfooxyphenyl)propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QZIYZVFIROFZCV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC1=C(C=C(C=C1)CCC(=O)O)OS(=O)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C10H12O7S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

1258842-21-5

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 HMDB ID

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
276.03037389 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
276.03037389 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
119Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
372
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

7 Taxonomy

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEBI
  2. EPA DSSTox
    3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid
    https://comptox.epa.gov/dashboard/DTXSID70678634
  3. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid
    http://www.hmdb.ca/metabolites/HMDB0131144
  4. Natural Product Activity and Species Source (NPASS)
  5. Wikidata
    3-[4-Methoxy-3-(sulfooxy)phenyl]propanoic acid
    https://www.wikidata.org/wiki/Q82601887
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS