3-[2-(4-fluorobenzenesulfonamido)-1,3-thiazol-4-yl]propanoic acid

• ChemBase ID: 117461
• Molecular Formular: C12H11FN2O4S2
• Molecular Mass: 330.3551432
• Monoisotopic Mass: 330.01442706
• SMILES: S(=O)(=O)(Nc1nc(cs1)CCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1csc(n1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O4S2/c13-8-1-4-10(5-2-8)21(18,19)15-12-14-9(7-20-12)3-6-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)
• InChIKey: HHRZWMARQSHWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorobenzenesulfonamido)-1,3-thiazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(4-fluorobenzenesulfonamido)-1,3-thiazol-4-yl]propanoic acid
• Synonyms: 3-(2-{[(4-fluorophenyl)sulfonyl]amino}-1,3-thiazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD16653153
• PubChem SID: 162089458
• PubChem CID: 33679657

CALCULATED PROPERTIES

• Acid pKa: 3.3152225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2862752
• LogD (pH = 7.4): -2.06638
• Log P: 1.9028888
• Molar Refractivity: 73.2731 cm^3
• Polarizability: 28.944044 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.555

Product Information

• Purity: 95+%