3-(diethylsulfamoyl)benzoic acid

• ChemBase ID: 228411
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)O)CC
• InChI: InChI=1S/C11H15NO4S/c1-3-12(4-2)17(15,16)10-7-5-6-9(8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
• InChIKey: BIXIGFOEUQAXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(diethylsulfamoyl)benzoic acid
• Synonyms: 3-Diethylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 1576-46-1
• MDL Number: MFCD00760900
• PubChem SID: 164284321
• PubChem CID: 794595

CALCULATED PROPERTIES

• Acid pKa: 3.7444577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35802537
• LogD (pH = 7.4): -1.8891845
• Log P: 1.3978275
• Molar Refractivity: 64.7627 cm^3
• Polarizability: 25.355478 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%