2-chloro-5-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228534
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C15H14ClNO4S/c1-9-3-4-11(7-10(9)2)17-22(20,21)12-5-6-14(16)13(8-12)15(18)19/h3-8,17H,1-2H3,(H,18,19)
• InChIKey: OKKFXFCGXAUYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-(3,4-dimethyl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02708460
• PubChem SID: 164284444
• PubChem CID: 2322805

CALCULATED PROPERTIES

• Acid pKa: 2.7401984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0558459
• LogD (pH = 7.4): 0.16663748
• Log P: 3.7493815
• Molar Refractivity: 85.0336 cm^3
• Polarizability: 33.008175 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.968

Product Information

• Purity: 95%