4-methanesulfonyl-2,6-dinitrophenol

• ChemBase ID: 270100
• Molecular Formular: C7H6N2O7S
• Molecular Mass: 262.19674
• Monoisotopic Mass: 261.98957154
• SMILES: c1(c(c([N+](=O)[O-])cc(S(=O)(=O)C)c1)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C7H6N2O7S/c1-17(15,16)4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3
• InChIKey: BCCYCIVHWRROCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2,6-dinitrophenol
• IUPAC Traditional name: 4-methanesulfonyl-2,6-dinitrophenol
• Synonyms: 4-methanesulfonyl-2,6-dinitrophenol

Database IDs

• MDL Number: MFCD17167208
• PubChem SID: 164326010
• PubChem CID: 50989318

CALCULATED PROPERTIES

• Acid pKa: 1.9008355
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3644832
• LogD (pH = 7.4): -1.3705488
• Log P: 0.38995743
• Molar Refractivity: 56.6919 cm^3
• Polarizability: 21.075312 Å^3
• Polar Surface Area: 146.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%