2-{2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-5-nitrophenyl}-1,3-dithiolane

• ChemBase ID: 95338
• Molecular Formular: C16H10F3N3O7S2
• Molecular Mass: 477.3917096
• Monoisotopic Mass: 476.99122634
• SMILES: [N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])Oc1c(cc(cc1)[N+](=O)[O-])C1SCCS1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Oc1ccc(cc1C1SCCS1)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C16H10F3N3O7S2/c17-16(18,19)8-5-11(21(25)26)14(12(6-8)22(27)28)29-13-2-1-9(20(23)24)7-10(13)15-30-3-4-31-15/h1-2,5-7,15H,3-4H2
• InChIKey: WMDCPCAFUYDYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-5-nitrophenyl}-1,3-dithiolane
• IUPAC Traditional name: 2-{2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-5-nitrophenyl}-1,3-dithiolane
• Synonyms: 2-{2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-5-nitrophenyl}-1,3-dithiolane

Database IDs

• MDL Number: MFCD00828745
• PubChem SID: 162081988
• PubChem CID: 2779598

CALCULATED PROPERTIES

• Acid pKa: 19.549492
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.2375827
• LogD (pH = 7.4): 5.2375827
• Log P: 5.2375827
• Molar Refractivity: 108.13 cm^3
• Polarizability: 38.75039 Å^3
• Polar Surface Area: 146.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false