2-[(5-methyl-2,4-dinitrophenyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 78931
• Molecular Formular: C12H9N3O5S
• Molecular Mass: 307.28196
• Monoisotopic Mass: 307.0262914
• SMILES: [N+](=O)(c1c(cc(c(c1)[N+](=O)[O-])C)Sc1[n+](cccc1)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(cc1Sc1cccc[n+]1[O-])C
• InChI: InChI=1S/C12H9N3O5S/c1-8-6-11(21-12-4-2-3-5-13(12)16)10(15(19)20)7-9(8)14(17)18/h2-7H,1H3
• InChIKey: GEXFSIPGFGBENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-2,4-dinitrophenyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(5-methyl-2,4-dinitrophenyl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-[(5-methyl-2,4-dinitrophenyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00104583
• PubChem SID: 162043694
• PubChem CID: 2774450

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6844332
• LogD (pH = 7.4): 2.6844337
• Log P: 2.6844337
• Molar Refractivity: 79.1871 cm^3
• Polarizability: 28.185703 Å^3
• Polar Surface Area: 117.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true