1-nitro-3-(3-nitrobenzenesulfonyl)benzene

• ChemBase ID: 109891
• Molecular Formular: C12H8N2O6S
• Molecular Mass: 308.26672
• Monoisotopic Mass: 308.01030699
• SMILES: [O-][N+](=O)c1cc(ccc1)S(=O)(=O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H
• InChIKey: AKAXCFAQCKRJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(3-nitrobenzenesulfonyl)benzene
• IUPAC Traditional name: 1-nitro-3-(3-nitrobenzenesulfonyl)benzene
• Synonyms: bis(3-NITROPHENYL)SULFONE

Database IDs

• CAS Number: 1228-53-1
• PubChem SID: 162095369
• PubChem CID: 71050

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8080487
• LogD (pH = 7.4): 2.8080487
• Log P: 2.8080487
• Molar Refractivity: 74.2396 cm^3
• Polarizability: 28.251959 Å^3
• Polar Surface Area: 125.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212911

MP Biomedicals Rare Chemical collection