4-chloro-2-(4-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 236821
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)ccc(c1)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C14H12ClNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-8-10(15)4-7-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: OUBOGOIHVZQFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(4-methylbenzenesulfonamido)benzoic acid
• Synonyms: 4-chloro-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid

Database IDs

• CAS Number: 31100-24-0
• MDL Number: MFCD06218293
• PubChem SID: 164292731
• PubChem CID: 2125537

CALCULATED PROPERTIES

• Acid pKa: 4.02484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7496661
• LogD (pH = 7.4): 0.018237492
• Log P: 3.23596
• Molar Refractivity: 79.9924 cm^3
• Polarizability: 31.235317 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 4.487

Product Information

• Purity: 95%