4-(2-methanesulfonylethanesulfonyl)aniline

• ChemBase ID: 272364
• Molecular Formular: C9H13NO4S2
• Molecular Mass: 263.33382
• Monoisotopic Mass: 263.0285999
• SMILES: S(=O)(=O)(CCS(=O)(=O)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C9H13NO4S2/c1-15(11,12)6-7-16(13,14)9-4-2-8(10)3-5-9/h2-5H,6-7,10H2,1H3
• InChIKey: VPXFZKBEBVKGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methanesulfonylethanesulfonyl)aniline
• IUPAC Traditional name: 4-(2-methanesulfonylethanesulfonyl)aniline
• Synonyms: 4-[(2-methanesulfonylethane)sulfonyl]aniline

Database IDs

• MDL Number: MFCD14643844
• PubChem SID: 164328274
• PubChem CID: 50989329

CALCULATED PROPERTIES

• Acid pKa: 18.510477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1835741
• LogD (pH = 7.4): -1.1834909
• Log P: -1.1834898
• Molar Refractivity: 62.3328 cm^3
• Polarizability: 25.38954 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.84

Product Information

• Purity: 95%