3-(4-methoxyphenyl)-2-sulfonylpropanoic acid

• ChemBase ID: 812705
• Molecular Formular: C10H11O5S
• Molecular Mass: 243.25634
• Monoisotopic Mass: 243.03271945
• SMILES: C(C(=O)O)([S](=O)=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC([S](=O)=O)C(=O)O
• InChI: InChI=1S/C10H12O5S/c1-15-8-4-2-7(3-5-8)6-9(10(11)12)16(13)14/h2-5,9,16H,6H2,1H3,(H,11,12)
• InChIKey: AVHFMODURFSTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-sulfonylpropanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-sulfonylpropanoic acid
• Synonyms: 4-METHOXYBENZYL-SULFONYLACETIC ACID

Database IDs

• CAS Number: 28203-60-3

CALCULATED PROPERTIES

• Acid pKa: 3.337607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.138236
• LogD (pH = 7.4): -2.751818
• Log P: 1.0186
• Molar Refractivity: 56.799 cm^3
• Polarizability: 23.159044 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%