3-(3,4-dimethoxybenzenesulfonyl)propanoic acid

• ChemBase ID: 123022
• Molecular Formular: C11H14O6S
• Molecular Mass: 274.29026
• Monoisotopic Mass: 274.05110917
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)CCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C11H14O6S/c1-16-9-4-3-8(7-10(9)17-2)18(14,15)6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: KRBIPGZIRGLRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxybenzenesulfonyl)propanoic acid
• Synonyms: 3-((3,4-dimethoxyphenyl)sulfonyl)propanoic acid; 3-[(3,4-dimethoxybenzene)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD09893520
• PubChem SID: 162217375
• PubChem CID: 24263753

CALCULATED PROPERTIES

• Acid pKa: 3.0225065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.076624
• LogD (pH = 7.4): -3.1064618
• Log P: 0.3653971
• Molar Refractivity: 63.689 cm^3
• Polarizability: 25.682545 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%