4-(2-methoxyethanesulfonyl)benzoic acid

• ChemBase ID: 266076
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O5S/c1-15-6-7-16(13,14)9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: MPWHNNWSNQZCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(2-methoxyethanesulfonyl)benzoic acid
• Synonyms: 4-[(2-methoxyethane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09942739
• PubChem SID: 164321986
• PubChem CID: 24703499

CALCULATED PROPERTIES

• Acid pKa: 3.5421128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.374802
• LogD (pH = 7.4): -2.786025
• Log P: 0.576351
• Molar Refractivity: 57.8647 cm^3
• Polarizability: 23.113338 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%