[(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
Basic information
- CAS
250720-39-9- Standard SMILES
CC1(C)CCC[C@]2(C)c3cc(OS(=O)(=O)C(F)(F)F)ccc3CC[C@@H]12- InChIKey
VQEKXSBRTKKNMO-DOTOQJQBSA-N- Molecular formula
- C18H23F3O3S
- Average molar mass
- 376.4 g/mol
- Monoisotopic mass
- 376.13200025
Overview
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Names & identifiers
- Preferred name
- [(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
- IUPAC
- [(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
- English name
- Methanesulfonic acid, trifluoro-, (4bS,8aS)-4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-3-phenanthrenyl ester
- Molecular formula
- C18H23F3O3S
- Molecular weight
- 376.43
Names & synonyms
250720-39-9VQEKXSBRTKKNMO-DOTOQJQBSA-NMethanesulfonic acid, trifluoro-, (4bS,8aS)-4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-3-phenanthrenyl esterMethanesulfonic acid, 1,1,1-trifluoro-, (4bS,8aS)-4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-3-phenanthrenyl ester
Database identifiers
- CAS
250720-39-9- PubChem CID
- 90471169
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 608
Physicochemical properties
- Boiling point
- 401.6 · 401.6±45.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
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