4-[(4-methylbenzenesulfonyl)methyl]benzoic acid

• ChemBase ID: 259629
• Molecular Formular: C15H14O4S
• Molecular Mass: 290.33426
• Monoisotopic Mass: 290.06127993
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H14O4S/c1-11-2-8-14(9-3-11)20(18,19)10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: TYRULJCOYHWOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylbenzenesulfonyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(4-methylbenzenesulfonyl)methyl]benzoic acid
• Synonyms: 4-{[(4-methylbenzene)sulfonyl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD00623269
• PubChem SID: 164315539
• PubChem CID: 14532839

CALCULATED PROPERTIES

• Acid pKa: 4.065025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4140598
• LogD (pH = 7.4): -0.25937337
• Log P: 2.861221
• Molar Refractivity: 76.8886 cm^3
• Polarizability: 29.996393 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%