3,5-dimethanesulfonylbenzamide

• ChemBase ID: 12316
• Molecular Formular: C9H11NO5S2
• Molecular Mass: 277.31734
• Monoisotopic Mass: 277.00786446
• SMILES: c1(cc(cc(c1)C(=O)N)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: NC(=O)c1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C9H11NO5S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3,(H2,10,11)
• InChIKey: QNQYQMFUYRDGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethanesulfonylbenzamide
• IUPAC Traditional name: 3,5-dimethanesulfonylbenzamide
• Synonyms: 3,5-Bis(methylsulfonyl)benzamide; 3,5-Bis(methylsulphonyl)benzamide

Database IDs

• CAS Number: 849924-85-2
• MDL Number: MFCD04037978
• PubChem SID: 160975623
• PubChem CID: 2761102

CALCULATED PROPERTIES

• Acid pKa: 12.677419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4954969
• LogD (pH = 7.4): -1.4954947
• Log P: -1.4954967
• Molar Refractivity: 63.1436 cm^3
• Polarizability: 25.291677 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false