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

• ChemBase ID: 228565
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(N(c1ccccc1)C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N(c1ccccc1)C
• InChI: InChI=1S/C14H12ClNO4S/c1-16(10-5-3-2-4-6-10)21(19,20)11-7-8-13(15)12(9-11)14(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: NAZKDUFIGADRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02648191
• PubChem SID: 164284475
• PubChem CID: 2329158

CALCULATED PROPERTIES

• Acid pKa: 2.7394185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25316283
• LogD (pH = 7.4): -0.55228186
• Log P: 2.9462147
• Molar Refractivity: 79.8479 cm^3
• Polarizability: 31.326563 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.861

Product Information

• Purity: 95%