1,2-dichloro-4-[(4-methylphenyl)sulfanyl]-5-nitrobenzene

• ChemBase ID: 78781
• Molecular Formular: C13H9Cl2NO2S
• Molecular Mass: 314.18706
• Monoisotopic Mass: 312.97310489
• SMILES: [N+](=O)(c1c(cc(c(c1)Cl)Cl)Sc1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)Sc1cc(Cl)c(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H9Cl2NO2S/c1-8-2-4-9(5-3-8)19-13-7-11(15)10(14)6-12(13)16(17)18/h2-7H,1H3
• InChIKey: SRWOIDYSBQOPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-[(4-methylphenyl)sulfanyl]-5-nitrobenzene
• IUPAC Traditional name: 1,2-dichloro-4-[(4-methylphenyl)sulfanyl]-5-nitrobenzene
• Synonyms: 1,2-dichloro-4-[(4-methylphenyl)thio]-5-nitrobenzene

Database IDs

• MDL Number: MFCD00116158
• PubChem SID: 162043544
• PubChem CID: 2774266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.82349
• LogD (pH = 7.4): 5.82349
• Log P: 5.82349
• Molar Refractivity: 80.7176 cm^3
• Polarizability: 30.40735 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false