ammonium [(1S,3R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate

• ChemBase ID: 162783
• Molecular Formular: C10H18BrNO4S
• Molecular Mass: 328.22322
• Monoisotopic Mass: 327.01399106
• SMILES: C1C2[C@H](C(=O)[C@@](C1)(C2(CS(=O)(=O)[O-])C)C)Br.[NH4+]
• Canonical SMILES: Br[C@H]1C(=O)[C@@]2(C(C1CC2)(C)CS(=O)(=O)[O-])C.[NH4+]
• InChI: InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3/t6?,7-,9-,10?;/m1./s1
• InChIKey: GFBVBBRNPGPROZ-AXNWXXHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium [(1S,3R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
• IUPAC Traditional name: ammonium [(1S,3R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
• Synonyms: (1R,2R,4S,7S)-2-Bromo-4,7-dimethyl-3-oxo-bicyclo[2.2.1]heptane-7-methanesulfonic Acid Ammonium Salt; Ammonium (-)-3-Bromo-8-camphorsulfonate; [1S-(endo,anti)]-3-Bromo-1,7-dimethyl-2-oxo-bicyclo[2.2.1]heptane-7-methanesulfonic Acid Ammonium Salt; L-(-)-α-Bromocamphor-8-sulfonic Acid Ammonium Salt

Database IDs

• CAS Number: 55870-50-3
• PubChem SID: 162256918
• PubChem CID: 45356755

CALCULATED PROPERTIES

• Log P: 1.7295821
• Molar Refractivity: 60.9887 cm^3
• Polarizability: 25.263432 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: -1.1749245
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.646795
• LogD (pH = 7.4): -0.64681643

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 280-282°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B682085

Bromocamphor solutions use in optically resolutions.

REFERENCES

• Elliott, M.C., et al.: Org. Biomol. Chem., 1, 3038 (2003)