(2S,6R)-6-fluorobicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 95979
• Molecular Formular: C14H17FO3S
• Molecular Mass: 284.3463832
• Monoisotopic Mass: 284.08824362
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O[C@@H]1C2[C@H](F)CC(C1)C2
• Canonical SMILES: F[C@@H]1CC2CC1[C@H](C2)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H17FO3S/c1-9-2-4-11(5-3-9)19(16,17)18-14-8-10-6-12(14)13(15)7-10/h2-5,10,12-14H,6-8H2,1H3/t10?,12?,13-,14+/m1/s1
• InChIKey: BFWVEZWIQRGRNB-HOFDXXJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6R)-6-fluorobicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2S,6R)-6-fluorobicyclo[2.2.1]heptan-2-yl 4-methylbenzenesulfonate
• Synonyms: 6-fluorobicyclo[2.2.1]hept-2-yl 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD09259016
• PubChem SID: 162082628
• PubChem CID: 11970271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1344326
• LogD (pH = 7.4): 3.1344326
• Log P: 3.1344326
• Molar Refractivity: 69.7138 cm^3
• Polarizability: 28.095215 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true