Basic information
- CAS
85455-49-8- Standard SMILES
O=C1c2ccccc2C(=O)c2c(O)c(Nc3ccc(S(=O)(=O)O)cc3)cc(Nc3ccc(S(=O)(=O)O)cc3)c21- InChIKey
LUHXAYBRFPDKFS-UHFFFAOYSA-N- Molecular formula
- C26H18N2O9S2
- Average molar mass
- 566.6 g/mol
- Monoisotopic mass
- 566.0453725
Names & identifiers
- Preferred name
- 4,4'-((9,10-Dihydro-4-hydroxy-9,10-dioxo-1,3-anthrylene)diimino)bis(benzenesulphonic) acid
- IUPAC
- 4-[[4-hydroxy-9,10-dioxo-3-(4-sulfoanilino)anthracen-1-yl]amino]benzenesulfonic acid
Names & synonyms
EINECS 287-285-785455-49-84,4'-((9,10-Dihydro-4-hydroxy-9,10-dioxo-1,3-anthrylene)diimino)bis(benzenesulphonic) acidSCHEMBL15497812LUHXAYBRFPDKFS-UHFFFAOYSA-NDTXSID2011183074,4'-[(4-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-diyl)bis(azanediyl)]di(benzene-1-sulfonic acid)Benzenesulfonic acid, 4,4a(2)-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1,3-anthracenediyl)diimino]bis-
Database identifiers
- CAS
85455-49-8- PubChem CID
- 73992
- DTXSID
DTXSID201118307- EC Number
- 287-285-7
- Nikkaji
- J342.637H
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 204 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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