Basic information
- CAS
76741-89-4- Standard SMILES
Cc1ccc(C(=O)Oc2ccc(C(CNC(C)(C)C)OS(C)(=O)=O)cc2OC(=O)c2ccc(C)cc2)cc1- InChIKey
RQLSEYZHOFCKJH-UHFFFAOYSA-N- Molecular formula
- C29H33NO7S
- Average molar mass
- 539.6 g/mol
- Monoisotopic mass
- 539.19777357
Names & identifiers
- Preferred name
- alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate
- IUPAC
- [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
Names & synonyms
76741-89-4alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonatealpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(p-toluate)methanesulfonateBenzoic acid, 4-methyl-, 4-(2-((1,1-dimethylethyl)amino)-1-((methylsulfonyl)oxy)ethyl)-1,2-phenylene esterRefChem:111028DTXSID209980564-{2-(tert-Butylamino)-1-[(methanesulfonyl)oxy]ethyl}-1,2-phenylene bis(4-methylbenzoate)
Database identifiers
- CAS
76741-89-4- PubChem CID
- 192092
- DTXSID
DTXSID20998056
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 878
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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