N,N'-(3H-2,1-Benzoxathiol-3-ylidenebis((6-hydroxy-5-isopropyl-2-methylphen-3,1-ylene)methylene))bisglycine S,S-dioxide
Basic information
- CAS
3810-63-7- Standard SMILES
Cc1c(C2(c3cc(C(C)C)c(O)c(CNCC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CNCC(=O)O- InChIKey
SHYNCDVGSJTRCP-UHFFFAOYSA-N- Molecular formula
- C33H40N2O9S
- Average molar mass
- 640.7 g/mol
- Monoisotopic mass
- 640.24545203
Names & identifiers
- Preferred name
- N,N'-(3H-2,1-Benzoxathiol-3-ylidenebis((6-hydroxy-5-isopropyl-2-methylphen-3,1-ylene)methylene))bisglycine S,S-dioxide
- IUPAC
- 2-[[5-[3-[3-[(carboxymethylamino)methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methylamino]acetic acid
- English name
- Glycinethymol blue
- Molecular formula
- C33H40N2O9S
- Molecular weight
- 640.75
Names & synonyms
3810-63-72-[[5-[3-[3-[(Carboxymethylamino)methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methylamino]acetic acidN,N'-(3H-2,1-Benzoxathiol-3-ylidenebis((6-hydroxy-5-isopropyl-2-methylphen-3,1-ylene)methylene))bisglycine S,S-dioxideEINECS 223-285-5DTXSID30897389SHYNCDVGSJTRCP-UHFFFAOYSA-NNS000465572,2'-[(1,1-Dioxo-1,3-dihydro-2,1lambda~6~-benzoxathiole-3,3-diyl)bis{[6-hydroxy-2-methyl-5-(propan-2-yl)-3,1-phenylene]methyleneazanediyl}]diacetic acidThymolsulfonphthalein-3μ,3-bis(methylaminoacetic acid)3,3-Bis[5-isopropyl-3-(carboxymethylaminomethyl)-4-hydroxy-2-methylphenyl]-3H-2,1-benzoxathiole 1,1-dioxide3,3-Bis[3-[(carboxymethylamino)methyl]-4-hydroxy-5-isopropyl-2-methylphenyl]-3H-2,1-benzoxathiole 1,1-dioxideN,N'-[3H-2,1-benzoxathiol-3-ylidenebis[[6-hydroxy-5-isopropyl-2-methylphen-3,1-ylene]methylene]]bisglycine S,S-dioxide
Show more names
Glycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis-
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Boiling point
- 772.4 · 772.4±60.0 °C(Predicted)
- Density
- 1.34 · 1.340±0.06 g/cm3(Predicted)
- pka
- 1.99 · 1.99±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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