3-(4-methoxybenzenesulfonyl)-2-methylpropanoic acid

• ChemBase ID: 276009
• Molecular Formular: C11H14O5S
• Molecular Mass: 258.29086
• Monoisotopic Mass: 258.05619455
• SMILES: S(=O)(=O)(CC(C(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)CC(C(=O)O)C
• InChI: InChI=1S/C11H14O5S/c1-8(11(12)13)7-17(14,15)10-5-3-9(16-2)4-6-10/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: SMSUUKBWVCSLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzenesulfonyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(4-methoxybenzenesulfonyl)-2-methylpropanoic acid
• Synonyms: 3-[(4-methoxybenzene)sulfonyl]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD10024399
• PubChem SID: 164331919
• PubChem CID: 43538287

CALCULATED PROPERTIES

• Acid pKa: 3.1512797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2568679
• LogD (pH = 7.4): -2.3875716
• Log P: 1.0660546
• Molar Refractivity: 61.8003 cm^3
• Polarizability: 24.948528 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%