N-(3-acetylphenyl)-N-methanesulfonylmethanesulfonamide

• ChemBase ID: 271008
• Molecular Formular: C10H13NO5S2
• Molecular Mass: 291.34392
• Monoisotopic Mass: 291.02351452
• SMILES: N(S(=O)(=O)C)(S(=O)(=O)C)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)N(S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C10H13NO5S2/c1-8(12)9-5-4-6-10(7-9)11(17(2,13)14)18(3,15)16/h4-7H,1-3H3
• InChIKey: OXYRAWQEFLAYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-N-methanesulfonylmethanesulfonamide
• IUPAC Traditional name: N-(3-acetylphenyl)-N-methanesulfonylmethanesulfonamide
• Synonyms: N-(3-acetylphenyl)-N-methanesulfonylmethanesulfonamide

Database IDs

• MDL Number: MFCD17977051
• PubChem SID: 164326918
• PubChem CID: 50986293

CALCULATED PROPERTIES

• Acid pKa: 15.964297
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.61232036
• LogD (pH = 7.4): -0.61232036
• Log P: -0.61232036
• Molar Refractivity: 66.3109 cm^3
• Polarizability: 27.346333 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%