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

• ChemBase ID: 86464
• Molecular Formular: C9H9NO3S2
• Molecular Mass: 243.30266
• Monoisotopic Mass: 243.00238515
• SMILES: [N+](=O)(c1cc(c(cc1)O)C1SCCS1)[O-]
• Canonical SMILES: Oc1ccc(cc1C1SCCS1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3S2/c11-8-2-1-6(10(12)13)5-7(8)9-14-3-4-15-9/h1-2,5,9,11H,3-4H2
• InChIKey: FUIXIBWXXKRUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00221137
• PubChem SID: 162073580
• PubChem CID: 2798979

CALCULATED PROPERTIES

• Acid pKa: 6.660018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.647097
• LogD (pH = 7.4): 1.8815567
• Log P: 2.6759136
• Molar Refractivity: 63.247 cm^3
• Polarizability: 23.762758 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true