5-acetamido-2-methanesulfonamidobenzoic acid

• ChemBase ID: 269565
• Molecular Formular: C10H12N2O5S
• Molecular Mass: 272.27768
• Monoisotopic Mass: 272.04669249
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)NS(=O)(=O)C
• InChI: InChI=1S/C10H12N2O5S/c1-6(13)11-7-3-4-9(12-18(2,16)17)8(5-7)10(14)15/h3-5,12H,1-2H3,(H,11,13)(H,14,15)
• InChIKey: VQEJIWHHKQFWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 5-acetamido-2-methanesulfonamidobenzoic acid
• Synonyms: 5-acetamido-2-methanesulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD09812341
• PubChem SID: 164325475
• PubChem CID: 20116535

CALCULATED PROPERTIES

• Acid pKa: 3.367203
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8764083
• LogD (pH = 7.4): -4.1551237
• Log P: -0.7583217
• Molar Refractivity: 64.8604 cm^3
• Polarizability: 24.85865 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 0.705

Product Information

• Purity: 95%