(2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)phenyl]ethoxy}phenyl)propanoic acid

• ChemBase ID: 796891
• Molecular Formular: C20H24O7S
• Molecular Mass: 408.46536
• Monoisotopic Mass: 408.12427411
• SMILES: C(=O)([C@H](Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C)OCC)O
• Canonical SMILES: CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C
• InChI: InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1
• InChIKey: CXGTZJYQWSUFET-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)phenyl]ethoxy}phenyl)propanoic acid
• IUPAC Traditional name: galida
• Synonyms: (S)-2-Ethoxy-3-{4-[2-(4-Methanesulfonyloxyphenyl)ethoxy]phenyl}propionic acid

Database IDs

• CAS Number: 251565-85-2

CALCULATED PROPERTIES

• Acid pKa: 3.7301824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3725483
• LogD (pH = 7.4): -0.15086626
• Log P: 3.142194
• Molar Refractivity: 103.5228 cm^3
• Polarizability: 41.35227 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%