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Benzenesulfonic acid, ((phenylmethylene)bis(4,1-phenylene(ethylimino)methylene))bis-

PubChem CID
44147729
Structure
Benzenesulfonic acid, ((phenylmethylene)bis(4,1-phenylene(ethylimino)methylene))bis-_small.png
Benzenesulfonic acid, ((phenylmethylene)bis(4,1-phenylene(ethylimino)methylene))bis-_3D_Structure.png
Molecular Formula
Synonyms
  • 94071-28-0
  • Benzenesulfonic acid, ((phenylmethylene)bis(4,1-phenylene(ethylimino)methylene))bis-
  • Benzenesulfonic acid, [(phenylmethylene)bis[4,1-phenylene(ethylimino)methylene]]bis-
  • HNIUTOGVEWEEPZ-UHFFFAOYSA-N
Molecular Weight
662.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-08-20
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzenesulfonic acid, ((phenylmethylene)bis(4,1-phenylene(ethylimino)methylene))bis-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis(benzenesulfonyl) N,N'-bis(2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-2-phenylpropanediimidate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C37H30N2O6S2/c40-46(41,31-12-6-2-7-13-31)44-36(38-33-24-26-16-20-28(33)21-17-26)35(30-10-4-1-5-11-30)37(39-34-25-27-18-22-29(34)23-19-27)45-47(42,43)32-14-8-3-9-15-32/h1-23,33-35H,24-25H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

HNIUTOGVEWEEPZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1C(C2=CC=C1C=C2)N=C(C(C3=CC=CC=C3)C(=NC4CC5=CC=C4C=C5)OS(=O)(=O)C6=CC=CC=C6)OS(=O)(=O)C7=CC=CC=C7
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C37H30N2O6S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
662.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
7.8
Reference
Computed by XLogP3 3.0 (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
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
662.15452903 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
662.15452903 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
128 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1220
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
2
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
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 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Benzenesulfonic acid, [(phenylmethylene)bis[4,1-phenylene(ethylimino)methylene]]bis-: INACTIVE

7 Classification

7.1 ChemIDplus

7.2 EPA TSCA and CDR Classification

7.3 EPA Substance Registry Services Tree

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    [(Phenylmethylene)bis[4,1-phenylene(ethylimino)methylene]]bisbenzenesulfonic acid
    https://commonchemistry.cas.org/detail?cas_rn=94071-28-0
  2. ChemIDplus
    Benzenesulfonic acid, ((phenylmethylene)bis(4,1-phenylene(ethylimino)methylene))bis-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0094071280
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Benzenesulfonic acid, [(phenylmethylene)bis[4,1-phenylene(ethylimino)methylene]]bis-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. PubChem
  5. EPA Substance Registry Services
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
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