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Benzenesulfonic acid, ((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)(1,1-dimethylpropyl)-

PubChem CID
119974
Structure
Benzenesulfonic acid, ((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)(1,1-dimethylpropyl)-_small.png
Benzenesulfonic acid, ((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)(1,1-dimethylpropyl)-_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzenesulfonic acid, ((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)(1,1-dimethylpropyl)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)

2.1.2 InChI

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)

2.1.3 InChIKey

ZRKJMQWEHVSONA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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)

2.2 Molecular Formula

C25H23NO7S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

28517-81-9

2.3.2 DSSTox Substance ID

2.3.3 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
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)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

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

7 Classification

7.1 ChemIDplus

7.2 EPA DSSTox Classification

7.3 EPA TSCA and CDR Classification

7.4 EPA Substance Registry Services Tree

7.5 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChemIDplus
    Benzenesulfonic 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=0028517819
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA Chemicals under the TSCA
    Benzenesulfonic 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-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  3. EPA DSSTox
    2-[(1-Amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy]-5-(2-methylbutan-2-yl)benzene-1-sulfonic acid
    https://comptox.epa.gov/dashboard/DTXSID00951205
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. Wikidata
    2-[(1-Amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy]-5-(2-methylbutan-2-yl)benzene-1-sulfonic acid
    https://www.wikidata.org/wiki/Q82929468
  5. PubChem
  6. EPA Substance Registry Services
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS