4-[(2,5-dimethylbenzenesulfonyl)oxy]benzoic acid

• ChemBase ID: 231085
• Molecular Formular: C15H14O5S
• Molecular Mass: 306.33366
• Monoisotopic Mass: 306.05619455
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C15H14O5S/c1-10-3-4-11(2)14(9-10)21(18,19)20-13-7-5-12(6-8-13)15(16)17/h3-9H,1-2H3,(H,16,17)
• InChIKey: CAOOCGCZOMEKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dimethylbenzenesulfonyl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(2,5-dimethylbenzenesulfonyl)oxy]benzoic acid
• Synonyms: 4-(2,5-Dimethyl-benzenesulfonyloxy)-benzoic acid

Database IDs

• MDL Number: MFCD03956425
• PubChem SID: 164286995
• PubChem CID: 2388946

CALCULATED PROPERTIES

• Acid pKa: 4.138247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4972036
• LogD (pH = 7.4): 0.79998946
• Log P: 3.8744974
• Molar Refractivity: 78.279 cm^3
• Polarizability: 30.614456 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.166

Product Information

• Purity: 95%