1-Amino-9,10-dihydro-4-((5-((2-hydroxyethyl)sulphonyl)-2-methoxyphenyl)amino)-9,10-dioxoanthracene-2-sulphonic acid
Basic information
- CAS
79641-28-4- Standard SMILES
COc1ccc(S(=O)(=O)CCO)cc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O- InChIKey
DJOIECWJTNHXBB-UHFFFAOYSA-N- Molecular formula
- C23H20N2O9S2
- Average molar mass
- 532.5 g/mol
- Monoisotopic mass
- 532.06102257
Names & identifiers
- Preferred name
- 1-Amino-9,10-dihydro-4-((5-((2-hydroxyethyl)sulphonyl)-2-methoxyphenyl)amino)-9,10-dioxoanthracene-2-sulphonic acid
- IUPAC
- 1-amino-4-[5-(2-hydroxyethylsulfonyl)-2-methoxyanilino]-9,10-dioxoanthracene-2-sulfonic acid
- English name
- 1-amino-9,10-dihydro-4-[[5-[(2-hydroxyethyl)sulphonyl]-2-methoxyphenyl]amino]-9,10-dioxoanthracene-2-sulphonic acid
- Molecular formula
- C23H20N2O9S2
- Molecular weight
- 532.54
Names & synonyms
79641-28-4EINECS 279-204-91-Amino-9,10-dihydro-4-((5-((2-hydroxyethyl)sulphonyl)-2-methoxyphenyl)amino)-9,10-dioxoanthracene-2-sulphonic acidDJOIECWJTNHXBB-UHFFFAOYSA-NDTXSID201000639NS000610831-Amino-4-[5-(2-hydroxyethanesulfonyl)-2-methoxyanilino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid1-Amino-9,10-dihydro-4-[[5-[(2-hydroxyethyl)sulfonyl]-2-methoxyphenyl]amino]-9,10-dioxo-2-anthracenesulfonic acid2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[5-[(2-hydroxyethyl)sulfonyl]-2-methoxyphenyl]amino]-9,10-dioxo-1-amino-9,10-dihydro-4-[[5-[(2-hydroxyethyl)sulphonyl]-2-methoxyphenyl]amino]-9,10-dioxoanthracene-2-sulphonic acid
Database identifiers
- CAS
79641-28-4- PubChem CID
- 3018847
- DTXSID
DTXSID201000639- EC Number
- 279-204-9
- Nikkaji
- J320.126K
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,050
Physicochemical properties
- Density
- 1.613 · 1.613±0.06 g/cm3(Predicted)
- pka
- -1.19 · -1.19±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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