4-(3,4-dimethylbenzenesulfonamido)benzoic acid

• ChemBase ID: 231481
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H15NO4S/c1-10-3-8-14(9-11(10)2)21(19,20)16-13-6-4-12(5-7-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: UDOLHJCSMMGKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(3,4-dimethylbenzenesulfonamido)benzoic acid
• Synonyms: 4-(3,4-Dimethyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03970826
• PubChem SID: 164287391
• PubChem CID: 2405940

CALCULATED PROPERTIES

• Acid pKa: 4.4897375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0953526
• LogD (pH = 7.4): 0.2790436
• Log P: 3.1453369
• Molar Refractivity: 80.2288 cm^3
• Polarizability: 31.066423 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.495

Product Information

• Purity: 95%