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Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)

PubChem CID
44148519
Structure
Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)_small.png
Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)_3D_Structure.png
Molecular Formula
Synonyms
  • 70776-63-5
  • Benzenesulfonic acid, 3-((5-methoxy-4-((4-methoxyphenyl)azo)-2-methylphenyl)azo)-, sodium salt
  • DTXSID40887736
  • Benzenesulfonic acid, 3-(2-(5-methoxy-4-(2-(4-methoxyphenyl)diazenyl)-2-methylphenyl)diazenyl)-, sodium salt (1:1)
  • Benzenesulfonic acid, 3-[[5-methoxy-4-[(4-methoxyphenyl)azo]-2-methylphenyl]azo]-, sodium salt
Molecular Weight
462.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-08-20
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]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-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C21H20N4O5S.Na/c1-14-11-20(25-22-15-7-9-17(29-2)10-8-15)21(30-3)13-19(14)24-23-16-5-4-6-18(12-16)31(26,27)28;/h4-13H,1-3H3,(H,26,27,28);/q;+1/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

JVFXPTZPTLETNW-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=CC(=C(C=C1N=NC2=CC(=CC=C2)S(=O)(=O)[O-])OC)N=NC3=CC=C(C=C3)OC.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H19N4NaO5S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

70776-63-5

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 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
462.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
462.09738517 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
462.09738517 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
133 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
724
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1): INACTIVE

7 Classification

7.1 ChemIDplus

7.2 EPA DSSTox Classification

7.3 EPA TSCA and CDR Classification

7.4 EPA Substance Registry Services Tree

7.5 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChemIDplus
    Benzenesulfonic acid, 3-(2-(5-methoxy-4-(2-(4-methoxyphenyl)diazenyl)-2-methylphenyl)diazenyl)-, sodium salt (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0070776635
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA Chemicals under the TSCA
    Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  3. EPA DSSTox
    Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)
    https://comptox.epa.gov/dashboard/DTXSID40887736
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. Wikidata
    Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)
    https://www.wikidata.org/wiki/Q82866980
  6. PubChem
  7. EPA Substance Registry Services
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS