4-methanesulfonylbenzene-1-sulfonamide

• ChemBase ID: 275701
• Molecular Formular: C7H9NO4S2
• Molecular Mass: 235.28066
• Monoisotopic Mass: 234.99729977
• SMILES: S(=O)(=O)(c1ccc(S(=O)(=O)C)cc1)N
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H9NO4S2/c1-13(9,10)6-2-4-7(5-3-6)14(8,11)12/h2-5H,1H3,(H2,8,11,12)
• InChIKey: OXLLOGLZHQOVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-methanesulfonylbenzenesulfonamide
• Synonyms: 4-methanesulfonylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01657929
• PubChem SID: 164331611
• PubChem CID: 120313

CALCULATED PROPERTIES

• Acid pKa: 9.635963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.580443
• LogD (pH = 7.4): -0.58264244
• Log P: -0.5804149
• Molar Refractivity: 52.2195 cm^3
• Polarizability: 21.704073 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -0.563

Product Information

• Purity: 95%