ammonium--2-{[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl][3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate (1/1)
Chemical Structure Depiction of
ammonium--2-{[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl][3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate (1/1)
ammonium--2-{[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl][3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate (1/1)
Compound characteristics
| Compound ID: | 0083-0097 |
| Compound Name: | ammonium--2-{[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl][3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate (1/1) |
| Molecular Weight: | 641.42 |
| Molecular Formula: | C27 H27 Br2 O5 S |
| Salt: | NH4+ |
| Smiles: | CC(C)C1=C\C(C(C)=C(C1=O)[Br])=C(c1ccccc1S([O-])(=O)=O)/c1cc(C(C)C)c(c(c1C)[Br])O |
| Stereo: | ACHIRAL |
| logP: | 5.4362 |
| logD: | 5.4255 |
| logSw: | -5.2896 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 70.927 |
| InChI Key: | WXPNWDZVBHQEAA-XTQSDGFTSA-M |