3-(4-methoxybenzenesulfonyl)propanoic acid

• ChemBase ID: 30992
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C10H12O5S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: JRUQWLFYNOXBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(4-methoxybenzenesulfonyl)propanoic acid
• Synonyms: 3-(4-Methoxy-benzenesulfonyl)-propionic acid; 3-[(4-methoxyphenyl)sulfonyl]propanoic acid

Database IDs

• CAS Number: 91062-23-6
• MDL Number: MFCD03834542
• PubChem SID: 160994299
• PubChem CID: 3238384

CALCULATED PROPERTIES

• Acid pKa: 3.0603359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8842168
• LogD (pH = 7.4): -2.943908
• Log P: 0.52306837
• Molar Refractivity: 57.2258 cm^3
• Polarizability: 23.124655 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.801

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%