1-chloro-4-(4-chloro-3-nitrobenzenesulfonyl)-2-nitrobenzene

• ChemBase ID: 79346
• Molecular Formular: C12H6Cl2N2O6S
• Molecular Mass: 377.15684
• Monoisotopic Mass: 375.93236228
• SMILES: S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H6Cl2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
• InChIKey: YSEMNCKHWQEMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(4-chloro-3-nitrobenzenesulfonyl)-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-(4-chloro-3-nitrobenzenesulfonyl)-2-nitrobenzene
• Synonyms: 1-chloro-4-[(4-chloro-3-nitrophenyl)sulphonyl]-2-nitrobenzene

Database IDs

• MDL Number: MFCD00044066
• PubChem SID: 162044109
• PubChem CID: 74475

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.016138
• LogD (pH = 7.4): 4.016138
• Log P: 4.016138
• Molar Refractivity: 83.8492 cm^3
• Polarizability: 32.24921 Å^3
• Polar Surface Area: 125.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true