Basic information
- CAS
79641-29-5- Standard SMILES
COc1ccc(S(=O)(=O)CCO)cc1Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O- InChIKey
CNCQCRCJZPZPKA-UHFFFAOYSA-N- Molecular formula
- C23H20N2O6S
- Average molar mass
- 452.5 g/mol
- Monoisotopic mass
- 452.10420754
Names & identifiers
- Preferred name
- 1-Amino-4-((5-((2-hydroxyethyl)sulphonyl)-2-methoxyphenyl)amino)anthraquinone
- IUPAC
- 1-amino-4-[5-(2-hydroxyethylsulfonyl)-2-methoxyanilino]anthracene-9,10-dione
- English name
- 1-amino-4-[[5-[(2-hydroxyethyl)sulphonyl]-2-methoxyphenyl]amino]anthraquinone
- Molecular formula
- C23H20N2O6S
- Molecular weight
- 452.48
Names & synonyms
79641-29-51-Amino-4-((5-((2-hydroxyethyl)sulfonyl)-2-methoxyphenyl)amino)anthracene-9,10-dioneEINECS 279-205-41-Amino-4-((5-((2-hydroxyethyl)sulphonyl)-2-methoxyphenyl)amino)anthraquinoneCNCQCRCJZPZPKA-UHFFFAOYSA-NDTXSID501000640NS000623031-Amino-4-[5-(2-hydroxyethanesulfonyl)-2-methoxyanilino]anthracene-9,10-dione1-Amino-4-[[5-[(2-hydroxyethyl)sulfonyl]-2-methoxyphenyl]amino]anthraquinone1-amino-4-[[5-[(2-hydroxyethyl)sulphonyl]-2-methoxyphenyl]amino]anthraquinone1-Amino-4-[[5-[(2-hydroxyethyl)sulfonyl]-2-methoxyphenyl]amino]-9,10-anthracenedione9,10-Anthracenedione, 1-amino-4-[[5-[(2-hydroxyethyl)sulfonyl]-2-methoxyphenyl]amino]-
Database identifiers
- CAS
79641-29-5- PubChem CID
- 16205331
- DTXSID
DTXSID501000640- EC Number
- 279-205-4
- Nikkaji
- J320.127I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 812
Physicochemical properties
- Boiling point
- 741.2 · 741.2±60.0 °C(Predicted)
- Density
- 1.473 · 1.473±0.06 g/cm3(Predicted)
- pka
- 13.6 · 13.60±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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