4-chloro-3-(diethylsulfamoyl)benzoic acid

• ChemBase ID: 228463
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)CC
• InChI: InChI=1S/C11H14ClNO4S/c1-3-13(4-2)18(16,17)10-7-8(11(14)15)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: OANXBFKRXPGEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(diethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(diethylsulfamoyl)benzoic acid
• Synonyms: 4-Chloro-3-diethylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 59210-68-3
• MDL Number: MFCD00760902
• PubChem SID: 164284373
• PubChem CID: 767898

CALCULATED PROPERTIES

• Acid pKa: 3.7933052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29321027
• LogD (pH = 7.4): -1.2635721
• Log P: 2.0018723
• Molar Refractivity: 69.5675 cm^3
• Polarizability: 27.326254 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%