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2-(4-Benzoyl-3-hydroxyphenoxy)ethyl sulfanylacetate

PubChem CID
13351564
Structure
2-(4-Benzoyl-3-hydroxyphenoxy)ethyl sulfanylacetate_small.png
2-(4-Benzoyl-3-hydroxyphenoxy)ethyl sulfanylacetate_3D_Structure.png
Molecular Formula
Synonyms
  • 68085-59-6
  • 2-(4-Benzoyl-3-hydroxyphenoxy)ethyl sulfanylacetate
  • DTXSID20537929
Molecular Weight
332.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(4-Benzoyl-3-hydroxyphenoxy)ethyl sulfanylacetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-benzoyl-3-hydroxyphenoxy)ethyl 2-sulfanylacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C17H16O5S/c18-15-10-13(21-8-9-22-16(19)11-23)6-7-14(15)17(20)12-4-2-1-3-5-12/h1-7,10,18,23H,8-9,11H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OCCOC(=O)CS)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H16O5S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

68085-59-6

2.3.2 DSSTox Substance ID

DTXSID20537929

2.3.3 Wikidata

Q82413094

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
332.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.6
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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
332.07184478 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
332.07184478 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
73.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
394
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 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

  1. EPA DSSTox
    LICENSE
    https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
    2-(4-Benzoyl-3-hydroxyphenoxy)ethyl sulfanylacetate
    https://comptox.epa.gov/dashboard/DTXSID20537929
  2. Wikidata
    LICENSE
    CCZero
    https://creativecommons.org/publicdomain/zero/1.0/
    2-(4-Benzoyl-3-hydroxyphenoxy)ethyl sulfanylacetate
    https://www.wikidata.org/wiki/Q82413094
  3. PubChem
CONTENTS