2-{2-[(4-fluorophenyl)methanesulfonamido]acetamido}acetic acid

• ChemBase ID: 275463
• Molecular Formular: C11H13FN2O5S
• Molecular Mass: 304.2947232
• Monoisotopic Mass: 304.05292075
• SMILES: S(=O)(=O)(NCC(=O)NCC(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CNS(=O)(=O)Cc1ccc(cc1)F)NCC(=O)O
• InChI: InChI=1S/C11H13FN2O5S/c12-9-3-1-8(2-4-9)7-20(18,19)14-5-10(15)13-6-11(16)17/h1-4,14H,5-7H2,(H,13,15)(H,16,17)
• InChIKey: WMMANGVSAFVUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-fluorophenyl)methanesulfonamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(4-fluorophenyl)methanesulfonamido]acetamido}acetic acid
• Synonyms: 2-(2-{[(4-fluorophenyl)methane]sulfonamido}acetamido)acetic acid

Database IDs

• MDL Number: MFCD13703553
• PubChem SID: 164331373
• PubChem CID: 43465627

CALCULATED PROPERTIES

• Acid pKa: 3.0632899
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3241189
• LogD (pH = 7.4): -4.3898134
• Log P: -0.9195091
• Molar Refractivity: 66.8045 cm^3
• Polarizability: 26.525576 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.434

Product Information

• Purity: 95%