Benzenesulfonic acid, 2,2'-[(9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-
Basic information
- CAS
10449-13-5- Standard SMILES
Cc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4S(=O)(=O)O)c2C3=O)c(S(=O)(=O)O)c1- InChIKey
DOXXOFOESSOQBZ-UHFFFAOYSA-N- Molecular formula
- C28H22N2O10S2
- Average molar mass
- 610.6 g/mol
- Monoisotopic mass
- 610.07158725
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 2,2'-[(9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-
- IUPAC
- 2-[[4,8-dihydroxy-5-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonic acid
- English name
- 2,2'-[[(9,10-Dihydro-4,8-dihydroxy-9,10-dioxoanthracene)-1,5-diyl]bisimino]bis(5-methylbenzenesulfonic acid)
- Molecular formula
- C28H22N2O10S2
- Molecular weight
- 610.61
Names & synonyms
Benzenesulfonic acid, 2,2'-[(9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-DTXSID8065080Benzenesulfonic acid, 2,2'-((9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1,5-anthracenediyl)diimino)bis(5-methyl-RefChem:564041DTXCID303288210449-13-56,6'-((4,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,5-diyl)bis(azanediyl))bis(3-methylbenzenesulfonic acid)DOXXOFOESSOQBZ-UHFFFAOYSA-N2-[[4,8-dihydroxy-5-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonic acid2,2/'-[[(9,10-Dihydro-4,8-dihydroxy-9,10-dioxoanthracene)-1,5-diyl]bisimino]bis(5-methylbenzenesulfo2,2'-[(4,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,5-diyl)bis(azanediyl)]bis(5-methylbenzene-1-sulfonic acid)2,2'-[[(9,10-Dihydro-4,8-dihydroxy-9,10-dioxoanthracene)-1,5-diyl]bisimino]bis(5-methylbenzenesulfonic acid)
Database identifiers
- CAS
10449-13-5
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,150
Physicochemical properties
- Density
- 1.667 · 1.667±0.06 g/cm3(Predicted)
- pka
- -0.9 · -0.90±0.45(Predicted)
- EPA Substance Registry System
- 2 · Benzenesulfonic acid, 2,2'-[(9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl- (10449-13-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 2,2'-[(9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-: ACTIVE
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Compound notes
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