1,2-dichloro-4-nitro-5-(phenylsulfanyl)benzene

• ChemBase ID: 82279
• Molecular Formular: C12H7Cl2NO2S
• Molecular Mass: 300.16048
• Monoisotopic Mass: 298.95745483
• SMILES: [N+](=O)(c1c(cc(c(c1)Cl)Cl)Sc1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1Sc1ccccc1)Cl
• InChI: InChI=1S/C12H7Cl2NO2S/c13-9-6-11(15(16)17)12(7-10(9)14)18-8-4-2-1-3-5-8/h1-7H
• InChIKey: VRGZONXQCNCZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-nitro-5-(phenylsulfanyl)benzene
• IUPAC Traditional name: 1,2-dichloro-4-nitro-5-(phenylsulfanyl)benzene
• Synonyms: 1,2-dichloro-4-nitro-5-(phenylthio)benzene

Database IDs

• MDL Number: MFCD00122570
• PubChem SID: 162069398
• PubChem CID: 2778318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3100686
• LogD (pH = 7.4): 5.3100686
• Log P: 5.3100686
• Molar Refractivity: 75.6764 cm^3
• Polarizability: 28.651638 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false