4-(diethylsulfamoyl)benzoic acid

• ChemBase ID: 35102
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C11H15NO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
• InChIKey: UACOQEQOBAQRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylsulfamoyl)benzoic acid
• IUPAC Traditional name: ethebenecid
• Synonyms: 4-[(Diethylamino)sulfonyl]benzoic acid; 4-CARBOXY-N,N'-DIETHYLBENZENESULFONAMIDE; 4-Diethylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 1213-06-5
• EC Number: 214-925-4
• MDL Number: MFCD00020373
• PubChem SID: 160998409
• PubChem CID: 14604

CALCULATED PROPERTIES

• Acid pKa: 3.5344322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56072074
• LogD (pH = 7.4): -1.9669863
• Log P: 1.3978275
• Molar Refractivity: 64.7627 cm^3
• Polarizability: 25.35608 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Partition Coefficient: 1.011
• Hydrophobicity(logP): 2.313

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG8558300
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%