6-(bromomethyl)bicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 83471
• Molecular Formular: C15H19BrO3S
• Molecular Mass: 359.27856
• Monoisotopic Mass: 358.02382747
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC1C2C(CBr)CC(C1)C2
• Canonical SMILES: BrCC1CC2CC1C(C2)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H19BrO3S/c1-10-2-4-13(5-3-10)20(17,18)19-15-8-11-6-12(9-16)14(15)7-11/h2-5,11-12,14-15H,6-9H2,1H3
• InChIKey: SSOHWXRVPHYKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)bicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 6-(bromomethyl)bicyclo[2.2.1]heptan-2-yl 4-methylbenzenesulfonate
• Synonyms: 6-(bromomethyl)bicyclo[2.2.1]hept-2-yl 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00101748
• PubChem SID: 162070589
• PubChem CID: 562223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.056884
• LogD (pH = 7.4): 4.056884
• Log P: 4.056884
• Molar Refractivity: 82.27 cm^3
• Polarizability: 32.91697 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true