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sodium;5-[(2-methoxybenzoyl)amino]-2-[(E)-2-[4-[(2-methoxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

PubChem CID
54607846
Structure
sodium;5-[(2-methoxybenzoyl)amino]-2-[(E)-2-[4-[(2-methoxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid_small.png
sodium;5-[(2-methoxybenzoyl)amino]-2-[(E)-2-[4-[(2-methoxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 31767-52-9
  • DTXSID90714604
  • NSC508351
  • NSC-508351
  • sodium;5-[(2-methoxybenzoyl)amino]-2-[(E)-2-[4-[(2-methoxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Molecular Weight
661.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2011-12-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
sodium;5-[(2-methoxybenzoyl)amino]-2-[(E)-2-[4-[(2-methoxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;5-[(2-methoxybenzoyl)amino]-2-[(E)-2-[4-[(2-methoxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C30H26N2O10S2.Na/c1-41-25-9-5-3-7-23(25)29(33)31-21-15-13-19(27(17-21)43(35,36)37)11-12-20-14-16-22(18-28(20)44(38,39)40)32-30(34)24-8-4-6-10-26(24)42-2;/h3-18H,1-2H3,(H,31,33)(H,32,34)(H,35,36,37)(H,38,39,40);/q;+1/b12-11+;
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WRZFYLOAERKBFN-CALJPSDSSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

COC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4OC)S(=O)(=O)O)S(=O)(=O)O.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C30H26N2NaO10S2+
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

31767-52-9

2.3.2 DSSTox Substance ID

2.3.3 NSC 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
661.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
661.09265666 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
661.09265666 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
202 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1140
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    sodium;5-[(2-methoxybenzoyl)amino]-2-[(E)-2-[4-[(2-methoxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
    https://comptox.epa.gov/dashboard/DTXSID90714604
  3. Wikidata
  4. PubChem
CONTENTS