2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228758
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H12ClNO4S/c1-9-3-2-4-10(7-9)16-21(19,20)11-5-6-13(15)12(8-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: ILEGAEKNESXVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-m-tolylsulfamoyl-benzoic acid

Database IDs

• MDL Number: MFCD01122306
• PubChem SID: 164284668
• PubChem CID: 684980

CALCULATED PROPERTIES

• Acid pKa: 2.7401972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5420431
• LogD (pH = 7.4): -0.37045008
• Log P: 3.23596
• Molar Refractivity: 79.9924 cm^3
• Polarizability: 31.254036 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.519

Product Information

• Purity: 95%