3,5-dimethanesulfonylaniline

• ChemBase ID: 12310
• Molecular Formular: C8H11NO4S2
• Molecular Mass: 249.30724
• Monoisotopic Mass: 249.01294984
• SMILES: Nc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: Nc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,9H2,1-2H3
• InChIKey: DLJOVNXLPVHDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51859-12-2
• MDL Number: MFCD01464121
• PubChem SID: 160975617
• PubChem CID: 735907

CALCULATED PROPERTIES

• Acid pKa: 19.365797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1750675
• LogD (pH = 7.4): -1.1750631
• Log P: -1.175063
• Molar Refractivity: 58.7656 cm^3
• Polarizability: 23.530123 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false