2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228585
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)c1ccccc1
• InChI: InChI=1S/C15H14ClNO4S/c1-2-17(11-6-4-3-5-7-11)22(20,21)12-8-9-14(16)13(10-12)15(18)19/h3-10H,2H2,1H3,(H,18,19)
• InChIKey: PNIGVEBGWOEVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-(ethyl-phenyl-sulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02712018
• PubChem SID: 164284495
• PubChem CID: 2329637

CALCULATED PROPERTIES

• Acid pKa: 2.739329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60989445
• LogD (pH = 7.4): -0.19548006
• Log P: 3.3030226
• Molar Refractivity: 84.5965 cm^3
• Polarizability: 33.15534 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130°C
• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%