Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)
PubChem CID
44148519
Structure
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)
Parent Compound
Component Compounds
Dates
- Create:2009-08-20
- Modify:2025-01-04
Chemical Structure Depiction
3D Conformer of Parent
sodium;3-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
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)
JVFXPTZPTLETNW-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
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)
C21H19N4NaO5S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
70776-63-5
- 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
- Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)
- JVFXPTZPTLETNW-UHFFFAOYSA-M
- DTXCID801027023
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA TSCA Commercial Activity Status
Benzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1): INACTIVE
- ChemIDplusBenzenesulfonic 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=0070776635ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCABenzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxBenzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)https://comptox.epa.gov/dashboard/DTXSID40887736CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataBenzenesulfonic acid, 3-[2-[5-methoxy-4-[2-(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-, sodium salt (1:1)https://www.wikidata.org/wiki/Q82866980
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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