1-[(2,4-dinitrophenyl)sulfanyl]-2,4-dinitrobenzene

• ChemBase ID: 81447
• Molecular Formular: C12H6N4O8S
• Molecular Mass: 366.26304
• Monoisotopic Mass: 365.99063417
• SMILES: [N+](=O)(c1cc(ccc1Sc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H6N4O8S/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H
• InChIKey: DMIUPZAMXYQKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dinitrophenyl)sulfanyl]-2,4-dinitrobenzene
• IUPAC Traditional name: 1-[(2,4-dinitrophenyl)sulfanyl]-2,4-dinitrobenzene
• Synonyms: 1-[(2,4-dinitrophenyl)thio]-2,4-dinitrobenzene

Database IDs

• MDL Number: MFCD00024407
• PubChem SID: 162068566
• PubChem CID: 95960

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.921932
• LogD (pH = 7.4): 3.921932
• Log P: 3.921932
• Molar Refractivity: 88.0409 cm^3
• Polarizability: 30.818344 Å^3
• Polar Surface Area: 183.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true