2-chlorobicyclo[2.2.2]octan-1-yl 4-nitrobenzene-1-sulfonate

• ChemBase ID: 83479
• Molecular Formular: C14H16ClNO5S
• Molecular Mass: 345.79854
• Monoisotopic Mass: 345.0437713
• SMILES: S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])OC12C(CC(CC1)CC2)Cl
• Canonical SMILES: ClC1CC2CCC1(CC2)OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H16ClNO5S/c15-13-9-10-5-7-14(13,8-6-10)21-22(19,20)12-3-1-11(2-4-12)16(17)18/h1-4,10,13H,5-9H2
• InChIKey: XXYHJSYTLRTUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobicyclo[2.2.2]octan-1-yl 4-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 2-chlorobicyclo[2.2.2]octan-1-yl 4-nitrobenzenesulfonate
• Synonyms: 2-chlorobicyclo[2.2.2]oct-1-yl 4-nitrobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00213694
• PubChem SID: 162070597
• PubChem CID: 2780362

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7328799
• LogD (pH = 7.4): 3.7328799
• Log P: 3.7328799
• Molar Refractivity: 81.2218 cm^3
• Polarizability: 32.270386 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true