5-chloro-6-[(2,4-dinitrophenyl)sulfanyl]bicyclo[2.2.2]oct-2-ene

• ChemBase ID: 80391
• Molecular Formular: C14H13ClN2O4S
• Molecular Mass: 340.78202
• Monoisotopic Mass: 340.02845559
• SMILES: [N+](=O)(c1cc(ccc1SC1C(C2C=CC1CC2)Cl)[N+](=O)[O-])[O-]
• Canonical SMILES: ClC1C2CCC(C1Sc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C=C2
• InChI: InChI=1S/C14H13ClN2O4S/c15-13-8-1-3-9(4-2-8)14(13)22-12-6-5-10(16(18)19)7-11(12)17(20)21/h1,3,5-9,13-14H,2,4H2
• InChIKey: DLPPCOIUXKIEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(2,4-dinitrophenyl)sulfanyl]bicyclo[2.2.2]oct-2-ene
• IUPAC Traditional name: 5-chloro-6-[(2,4-dinitrophenyl)sulfanyl]bicyclo[2.2.2]oct-2-ene
• Synonyms: 5-chloro-6-[(2,4-dinitrophenyl)thio]bicyclo[2.2.2]oct-2-ene

Database IDs

• MDL Number: MFCD00829776
• PubChem SID: 162067511
• PubChem CID: 2776073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1791787
• LogD (pH = 7.4): 4.1791787
• Log P: 4.1791787
• Molar Refractivity: 87.326 cm^3
• Polarizability: 32.078342 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true