Thymol blue monophosphate
[4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate
Also Known As: Thymol blue monophosphate|4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxido-3h-2,1-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)phenyl dihydrogen phosphate|[4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1|Phenol, 4-(3-(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-3H-2,1-benzoxathiol-3-yl)-5-methyl-2-(1-methylethyl)-, 1-(dihydrogen phosphate), S,S-dioxide|[4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1On6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate|4-{3-[4-Hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxo-1,3-dihydro-2,1lambda~6~-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)phenyl dihydrogen phosphate
| Molecular Formula | C27H31O8PS |
|---|---|
| Molecular Weight | 546.1477 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 546.1477 |
| Monoisotopic Mass | 546.1477 |
| Heavy Atoms | 37 |
| Complexity | 958.0 |
Chemical Identifiers
| CAS Number | 6641-74-3 |
|---|---|
| SMILES | CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)OP(=O)(O)O)C(C)C)C(C)C)O |
| InChIKey | VCCIAAPOKIZVON-UHFFFAOYSA-N |
Product Overview
Thymol blue monophosphate (CAS 6641-74-3), with molecular formula C27H31O8PS and molecular weight 546.1477 g/mol. IUPAC: [4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate.