2-methyl-4-nitro-1-{4-[(trifluoromethyl)sulfanyl]phenoxy}benzene

• ChemBase ID: 94214
• Molecular Formular: C14H10F3NO3S
• Molecular Mass: 329.2943096
• Monoisotopic Mass: 329.03334885
• SMILES: [N+](=O)(c1cc(c(cc1)Oc1ccc(cc1)SC(F)(F)F)C)[O-]
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(cc1)SC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H10F3NO3S/c1-9-8-10(18(19)20)2-7-13(9)21-11-3-5-12(6-4-11)22-14(15,16)17/h2-8H,1H3
• InChIKey: OQKGDRQCMCOODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-1-{4-[(trifluoromethyl)sulfanyl]phenoxy}benzene
• IUPAC Traditional name: 2-methyl-4-nitro-1-{4-[(trifluoromethyl)sulfanyl]phenoxy}benzene
• Synonyms: 2-Methyl-4-nitro-1-[4-(trifluoromethyl)sulphanylphenoxy]benzene

Database IDs

• MDL Number: MFCD09763678
• PubChem SID: 162080869
• PubChem CID: 13685584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8956647
• LogD (pH = 7.4): 5.8956647
• Log P: 5.8956647
• Molar Refractivity: 77.6502 cm^3
• Polarizability: 28.53271 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false