[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
Completing data — refresh the page later to see the latest
Basic information
- CAS
97371-75-0- Standard SMILES
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1- InChIKey
SGMFJLUEPNJMAY-RJQNPCEJSA-N- Molecular formula
- C41H42O8S
- Average molar mass
- 694.8 g/mol
- Monoisotopic mass
- 694.26003947
Names & identifiers
- Preferred name
- [(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
- IUPAC
- [(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
- English name
- 1,4,5,6-Tetra-O-benzyl-3-O-tosyl-myo-inositol
- Molecular formula
- C41H42O8S
- Molecular weight
- 694.84
Names & synonyms
SCHEMBL110080161,4,5,6-Tetra-O-benzyl-3-O-tosyl-myo-inositol1,4,5,6-Tetra-O-benzyl-3-O-tosyl-DL-myo-inositolmyo-Inositol, 1,4,5,6-tetrakis-O-(phenylmethyl)-, 3-(4-methylbenzenesulfonate)
Database identifiers
- CAS
97371-75-0- PubChem CID
- 11802807
- Nikkaji
- J728.552C
Properties
Computed structural propertiesFilling in
- XLogP
- 6.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,050
Physicochemical properties
- Boiling point
- 797.3 · 797.3±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 12.46 · 12.46±0.70(Predicted)
- HS Code
- 2906139000 · 2906139000
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
- hs_code
- 2906139000
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…