Benzenesulfonic acid, ((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)(1,1-dimethylpropyl)-
PubChem CID
119974
Structure
Molecular Formula
Synonyms
- 28517-81-9
- Benzenesulfonic acid, ((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)(1,1-dimethylpropyl)-
- Benzenesulfonic acid, [(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy](1,1-dimethylpropyl)-
- DTXSID00951205
- ZRKJMQWEHVSONA-UHFFFAOYSA-N
Molecular Weight
481.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Chemical Structure Depiction
2-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-5-(2-methylbutan-2-yl)benzenesulfonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C25H23NO7S/c1-4-25(2,3)13-9-10-17(19(11-13)34(30,31)32)33-18-12-16(27)20-21(22(18)26)24(29)15-8-6-5-7-14(15)23(20)28/h5-12,27H,4,26H2,1-3H3,(H,30,31,32)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ZRKJMQWEHVSONA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCC(C)(C)C1=CC(=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C25H23NO7S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
28517-81-9
- 28517-81-9
- Benzenesulfonic acid, ((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)(1,1-dimethylpropyl)-
- Benzenesulfonic acid, [(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy](1,1-dimethylpropyl)-
- DTXSID00951205
- ZRKJMQWEHVSONA-UHFFFAOYSA-N
- Benzenesulfonic acid, ((1-amino-4-hydroxy-2-anthraquinonyl)oxy)-tert-pentyl-
- Benzenesulfonic acid, 2(or 5)-((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)-5(or 2)-(1,1-dimethylpropyl)-
- 2-[(1-AMINO-4-HYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACEN-2-YL)OXY]-5-(2-METHYLBUTAN-2-YL)BENZENE-1-SULFONIC ACID
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
481.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
481.11952325 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
481.11952325 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
152 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
897
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
1
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA TSCA Commercial Activity Status
Benzenesulfonic acid, 2(or 5)-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]-5(or 2)-(1,1-dimethylpropyl)-: INACTIVE
- ChemIDplusBenzenesulfonic acid, 2(or 5)-((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)-5(or 2)-(1,1-dimethylpropyl)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0028517819ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCABenzenesulfonic acid, 2(or 5)-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]-5(or 2)-(1,1-dimethylpropyl)-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox2-[(1-Amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy]-5-(2-methylbutan-2-yl)benzene-1-sulfonic acidhttps://comptox.epa.gov/dashboard/DTXSID00951205CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata2-[(1-Amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy]-5-(2-methylbutan-2-yl)benzene-1-sulfonic acidhttps://www.wikidata.org/wiki/Q82929468
- 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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