Benzenesulfonic acid, ((phenylmethylene)bis(4,1-phenylene(ethylimino)methylene))bis-
PubChem CID
44147729
Structure
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
Chemical Structure Depiction
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)
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)
HNIUTOGVEWEEPZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
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)
C37H30N2O6S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
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)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA TSCA Commercial Activity Status
Benzenesulfonic acid, [(phenylmethylene)bis[4,1-phenylene(ethylimino)methylene]]bis-: INACTIVE
- CAS Common ChemistryLICENSEThe 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 acidhttps://commonchemistry.cas.org/detail?cas_rn=94071-28-0
- ChemIDplusBenzenesulfonic acid, ((phenylmethylene)bis(4,1-phenylene(ethylimino)methylene))bis-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0094071280ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCABenzenesulfonic acid, [(phenylmethylene)bis[4,1-phenylene(ethylimino)methylene]]bis-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- 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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