5-(diethylsulfamoyl)-2-hydroxybenzoic acid

• ChemBase ID: 228474
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)O)CC
• InChI: InChI=1S/C11H15NO5S/c1-3-12(4-2)18(16,17)8-5-6-10(13)9(7-8)11(14)15/h5-7,13H,3-4H2,1-2H3,(H,14,15)
• InChIKey: PKBZQKQAUSKCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-hydroxybenzoic acid
• Synonyms: 5-Diethylsulfamoyl-2-hydroxy-benzoic acid

Database IDs

• MDL Number: MFCD02697463
• PubChem SID: 164284384
• PubChem CID: 438860

CALCULATED PROPERTIES

• Acid pKa: 2.4354804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1926163
• LogD (pH = 7.4): -1.7696441
• Log P: 1.7442622
• Molar Refractivity: 66.7436 cm^3
• Polarizability: 26.016666 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.802

Product Information

• Purity: 95%