3-nitro-5-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase ID: 97845
• Molecular Formular: C13H6F3NO2S
• Molecular Mass: 297.2524496
• Monoisotopic Mass: 297.0071341
• SMILES: s1c2c(c(cc(c2)C(F)(F)F)[N+](=O)[O-])c2ccccc12
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1c1ccccc1s2)C(F)(F)F
• InChI: InChI=1S/C13H6F3NO2S/c14-13(15,16)7-5-9(17(18)19)12-8-3-1-2-4-10(8)20-11(12)6-7/h1-6H
• InChIKey: KJLDQWABBAPGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• Synonyms: 4-Nitro-2-(trifluoromethyl)-9-thiafluorene; 6-Nitro-4-(trifluoromethyl)-[1,1'-biphenyl]-2,2-diyl sulphide; 1-Nitro-3-(trifluoromethyl)dibenzo[b,d]thiophene

Database IDs

• PubChem SID: 162105097
• PubChem CID: 71300103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7626863
• LogD (pH = 7.4): 4.7626863
• Log P: 4.7626863
• Molar Refractivity: 68.9308 cm^3
• Polarizability: 26.9057 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant