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

• ChemBase ID: 231955
• Molecular Formular: C15H14O5S
• Molecular Mass: 306.33366
• Monoisotopic Mass: 306.05619455
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)Oc1c(C(=O)O)cccc1
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Oc1ccccc1C(=O)O)C
• InChI: InChI=1S/C15H14O5S/c1-10-7-8-11(2)14(9-10)21(18,19)20-13-6-4-3-5-12(13)15(16)17/h3-9H,1-2H3,(H,16,17)
• InChIKey: PLCZRRCHKZJLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956565
• PubChem SID: 164287865
• PubChem CID: 2389320

CALCULATED PROPERTIES

• Acid pKa: 3.1971722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5945483
• LogD (pH = 7.4): 0.42855835
• Log P: 3.8744974
• Molar Refractivity: 78.279 cm^3
• Polarizability: 30.617674 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.736

Product Information

• Purity: 95%