4-(1,3-dithiolan-2-yl)-2-methoxy-6-nitrophenol

• ChemBase ID: 77245
• Molecular Formular: C10H11NO4S2
• Molecular Mass: 273.32864
• Monoisotopic Mass: 273.01294984
• SMILES: [N+](=O)(c1cc(cc(c1O)OC)C1SCCS1)[O-]
• Canonical SMILES: COc1cc(cc(c1O)[N+](=O)[O-])C1SCCS1
• InChI: InChI=1S/C10H11NO4S2/c1-15-8-5-6(10-16-2-3-17-10)4-7(9(8)12)11(13)14/h4-5,10,12H,2-3H2,1H3
• InChIKey: ULFUOXVLFBJQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithiolan-2-yl)-2-methoxy-6-nitrophenol
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)-2-methoxy-6-nitrophenol
• Synonyms: 4-(1,3-Dithiolan-2-yl)-2-methoxy-6-nitrophenol

Database IDs

• MDL Number: MFCD00169565
• PubChem SID: 162042118
• PubChem CID: 671202

CALCULATED PROPERTIES

• Acid pKa: 7.0072374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.50508
• LogD (pH = 7.4): 1.9887443
• Log P: 2.5182424
• Molar Refractivity: 69.7102 cm^3
• Polarizability: 26.316095 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant