7-oxabicyclo[2.2.1]heptan-2-yl 4-nitrobenzene-1-sulfonate

• ChemBase ID: 83548
• Molecular Formular: C12H13NO6S
• Molecular Mass: 299.29972
• Monoisotopic Mass: 299.04635814
• SMILES: S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])OC1C2OC(C1)CC2
• Canonical SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])OC1CC2OC1CC2
• InChI: InChI=1S/C12H13NO6S/c14-13(15)8-1-4-10(5-2-8)20(16,17)19-12-7-9-3-6-11(12)18-9/h1-2,4-5,9,11-12H,3,6-7H2
• InChIKey: IFAKTJCLYIQTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxabicyclo[2.2.1]heptan-2-yl 4-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 7-oxabicyclo[2.2.1]heptan-2-yl 4-nitrobenzenesulfonate
• Synonyms: 7-oxabicyclo[2.2.1]hept-2-yl 4-nitrobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00102043
• PubChem SID: 162070665
• PubChem CID: 2780491

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8986554
• LogD (pH = 7.4): 1.8986554
• Log P: 1.8986554
• Molar Refractivity: 68.979 cm^3
• Polarizability: 27.477526 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true