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4',4'-Diacetamido stilbene-2,2'-disulfonic acid

PubChem CID
5704775
Structure
4',4'-Diacetamido stilbene-2,2'-disulfonic acid_small.png
4',4'-Diacetamido stilbene-2,2'-disulfonic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 4',4'-Diacetamido stilbene-2,2'-disulfonic acid
  • 5968-56-9
  • Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-(acetylamino)-
  • 5-acetamido-2-[(E)-2-(4-acetamido-2-sulfophenyl)ethenyl]benzenesulfonic acid
  • CHEMBL5315788
Molecular Weight
454.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4',4'-Diacetamido stilbene-2,2'-disulfonic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-acetamido-2-[(E)-2-(4-acetamido-2-sulfophenyl)ethenyl]benzenesulfonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C18H18N2O8S2/c1-11(21)19-15-7-5-13(17(9-15)29(23,24)25)3-4-14-6-8-16(20-12(2)22)10-18(14)30(26,27)28/h3-10H,1-2H3,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28)/b4-3+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

KLOSFCYARRGNBI-ONEGZZNKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)NC(=O)C)S(=O)(=O)O)S(=O)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H18N2O8S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

5968-56-9

2.3.2 ChEMBL ID

2.3.3 Nikkaji Number

2.4 Synonyms

2.4.1 MeSH Entry Terms

4',4'-diacetamido stilbene-2,2'-disulfonic acid

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
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
454.05045788 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
454.05045788 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
184 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
801
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
1
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 Classification

6.1 MeSH Tree

6.2 ChemIDplus

6.3 MolGenie Organic Chemistry Ontology

7 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. PubChem
  5. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    4',4'-diacetamido stilbene-2,2'-disulfonic acid
    https://www.ncbi.nlm.nih.gov/mesh/67011438
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS