4-chloro-3-[methyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228564
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1ccccc1)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N(c1ccccc1)C)Cl
• InChI: InChI=1S/C14H12ClNO4S/c1-16(11-5-3-2-4-6-11)21(19,20)13-9-10(14(17)18)7-8-12(13)15/h2-9H,1H3,(H,17,18)
• InChIKey: QOEDELPTTCDXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(methyl-phenyl-sulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02710170
• PubChem SID: 164284474
• PubChem CID: 2325551

CALCULATED PROPERTIES

• Acid pKa: 3.7918198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2361181
• LogD (pH = 7.4): -0.3199053
• Log P: 2.9462147
• Molar Refractivity: 79.8479 cm^3
• Polarizability: 31.33399 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%