5-(diethylsulfamoyl)-2-methylbenzoic acid

• ChemBase ID: 237297
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)C)CC
• InChI: InChI=1S/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
• InChIKey: FDWQMZGFHPGMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(diethylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD01468846
• PubChem SID: 164293207
• PubChem CID: 871288

CALCULATED PROPERTIES

• Acid pKa: 3.6255884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.040581767
• LogD (pH = 7.4): -1.4226892
• Log P: 1.9112489
• Molar Refractivity: 69.8039 cm^3
• Polarizability: 27.112171 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.512

Product Information

• Purity: 95%