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Benzenesulfonic acid, 3-(2-(4-(2-(4-ethoxyphenyl)diazenyl)-1-naphthalenyl)diazenyl)-, sodium salt (1:1)

PubChem CID
23688093
Structure
Benzenesulfonic acid, 3-(2-(4-(2-(4-ethoxyphenyl)diazenyl)-1-naphthalenyl)diazenyl)-, sodium salt (1:1)_small.png
Benzenesulfonic acid, 3-(2-(4-(2-(4-ethoxyphenyl)diazenyl)-1-naphthalenyl)diazenyl)-, sodium salt (1:1)_3D_Structure.png
Molecular Formula
Synonyms
  • 72765-52-7
  • 12269-96-4
  • EINECS 276-826-2
  • SODIUM 3-[[4-[(4-ETHOXYPHENYL)AZO]-1-NAPHTHYL]AZO]BENZENESULPHONATE
  • DTXSID80888186
Molecular Weight
482.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2008-02-05
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzenesulfonic acid, 3-(2-(4-(2-(4-ethoxyphenyl)diazenyl)-1-naphthalenyl)diazenyl)-, sodium salt (1:1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C24H20N4O4S.Na/c1-2-32-19-12-10-17(11-13-19)25-27-23-14-15-24(22-9-4-3-8-21(22)23)28-26-18-6-5-7-20(16-18)33(29,30)31;/h3-16H,2H2,1H3,(H,29,30,31);/q;+1/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FTYDFSDLKHVWLD-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCOC1=CC=C(C=C1)N=NC2=CC=C(C3=CC=CC=C32)N=NC4=CC(=CC=C4)S(=O)(=O)[O-].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H19N4NaO4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

72765-52-7

2.3.2 Deprecated CAS

12269-96-4

2.3.3 European Community (EC) Number

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 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
482.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
482.10247056 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
482.10247056 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
124Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
782
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Benzenesulfonic acid, 3-[2-[4-[2-(4-ethoxyphenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1): ACTIVE

7 Safety and Hazards

7.1 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Benzenesulfonic acid, 3-[[4-[(4-ethoxyphenyl)azo]-1-naphthalenyl]azo]-, sodium salt

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Classification

9.1 ChemIDplus

9.2 NORMAN Suspect List Exchange Classification

9.3 EPA DSSTox Classification

9.4 EPA TSCA and CDR Classification

9.5 EPA Substance Registry Services Tree

9.6 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Benzenesulfonic acid, 3-[[4-[(4-ethoxyphenyl)azo]-1-naphthalenyl]azo]-, sodium salt
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    Benzenesulfonic acid, 3-(2-(4-(2-(4-ethoxyphenyl)diazenyl)-1-naphthalenyl)diazenyl)-, sodium salt (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0072765527
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Benzenesulfonic acid, 3-[2-[4-[2-(4-ethoxyphenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Sodium 3-[[4-[(4-ethoxyphenyl)azo]-1-naphthyl]azo]benzenesulphonate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.069.821
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. Wikidata
    Benzenesulfonic acid, 3-[2-[4-[2-(4-ethoxyphenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)
    https://www.wikidata.org/wiki/Q82867732
  8. PubChem
  9. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  10. EPA Substance Registry Services
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  12. PATENTSCOPE (WIPO)
CONTENTS